[{"quality_controlled":"1","citation":{"bibtex":"@article{Azimzadeh Sani_Pavlopoulos_Pezzotti_Serva_Cignoni_Linnemann_Salanne_Gaigeot_Tschulik_2021, title={Unexpectedly High Capacitance of the Metal Nanoparticle/Water Interface: Molecular‐Level Insights into the Electrical Double Layer}, volume={61}, DOI={<a href=\"https://doi.org/10.1002/anie.202112679\">10.1002/anie.202112679</a>}, number={5e202112679}, journal={Angewandte Chemie International Edition}, publisher={Wiley}, author={Azimzadeh Sani, Mahnaz and Pavlopoulos, Nicholas G. and Pezzotti, Simone and Serva, Alessandra and Cignoni, Paolo and Linnemann, Julia and Salanne, Mathieu and Gaigeot, Marie‐Pierre and Tschulik, Kristina}, year={2021} }","ama":"Azimzadeh Sani M, Pavlopoulos NG, Pezzotti S, et al. Unexpectedly High Capacitance of the Metal Nanoparticle/Water Interface: Molecular‐Level Insights into the Electrical Double Layer. <i>Angewandte Chemie International Edition</i>. 2021;61(5). doi:<a href=\"https://doi.org/10.1002/anie.202112679\">10.1002/anie.202112679</a>","mla":"Azimzadeh Sani, Mahnaz, et al. “Unexpectedly High Capacitance of the Metal Nanoparticle/Water Interface: Molecular‐Level Insights into the Electrical Double Layer.” <i>Angewandte Chemie International Edition</i>, vol. 61, no. 5, e202112679, Wiley, 2021, doi:<a href=\"https://doi.org/10.1002/anie.202112679\">10.1002/anie.202112679</a>.","short":"M. Azimzadeh Sani, N.G. Pavlopoulos, S. Pezzotti, A. Serva, P. Cignoni, J. Linnemann, M. Salanne, M. Gaigeot, K. Tschulik, Angewandte Chemie International Edition 61 (2021).","chicago":"Azimzadeh Sani, Mahnaz, Nicholas G. Pavlopoulos, Simone Pezzotti, Alessandra Serva, Paolo Cignoni, Julia Linnemann, Mathieu Salanne, Marie‐Pierre Gaigeot, and Kristina Tschulik. “Unexpectedly High Capacitance of the Metal Nanoparticle/Water Interface: Molecular‐Level Insights into the Electrical Double Layer.” <i>Angewandte Chemie International Edition</i> 61, no. 5 (2021). <a href=\"https://doi.org/10.1002/anie.202112679\">https://doi.org/10.1002/anie.202112679</a>.","ieee":"M. Azimzadeh Sani <i>et al.</i>, “Unexpectedly High Capacitance of the Metal Nanoparticle/Water Interface: Molecular‐Level Insights into the Electrical Double Layer,” <i>Angewandte Chemie International Edition</i>, vol. 61, no. 5, Art. no. e202112679, 2021, doi: <a href=\"https://doi.org/10.1002/anie.202112679\">10.1002/anie.202112679</a>.","apa":"Azimzadeh Sani, M., Pavlopoulos, N. G., Pezzotti, S., Serva, A., Cignoni, P., Linnemann, J., Salanne, M., Gaigeot, M., &#38; Tschulik, K. (2021). Unexpectedly High Capacitance of the Metal Nanoparticle/Water Interface: Molecular‐Level Insights into the Electrical Double Layer. <i>Angewandte Chemie International Edition</i>, <i>61</i>(5), Article e202112679. <a href=\"https://doi.org/10.1002/anie.202112679\">https://doi.org/10.1002/anie.202112679</a>"},"oa":"1","status":"public","volume":61,"user_id":"116779","_id":"62806","publisher":"Wiley","abstract":[{"lang":"eng","text":"The electrical double‐layer plays a key role in important interfacial electrochemical processes from catalysis to energy storage and corrosion. Therefore, understanding its structure is crucial for the progress of sustainable technologies. We extract new physico‐chemical information on the capacitance and structure of the electrical double‐layer of platinum and gold nanoparticles at the molecular level, employing single nanoparticle electrochemistry. The charge storage ability of the solid/liquid interface is larger by one order‐of‐magnitude than predicted by the traditional mean‐field models of the double‐layer such as the Gouy–Chapman–Stern model. Performing molecular dynamics simulations, we investigate the possible relationship between the measured high capacitance and adsorption strength of the water adlayer formed at the metal surface. These insights may launch the active tuning of solid–solvent and solvent–solvent interactions as an innovative design strategy to transform energy technologies towards superior performance and sustainability."}],"extern":"1","publication":"Angewandte Chemie International Edition","issue":"5","department":[{"_id":"985"}],"keyword":["single-entity electrochemistry","electrical double layer","supercapacitor","nanoparticles"],"type":"journal_article","date_created":"2025-12-03T15:39:25Z","intvolume":"        61","article_type":"original","date_updated":"2025-12-03T16:31:54Z","publication_status":"published","author":[{"first_name":"Mahnaz","last_name":"Azimzadeh Sani","full_name":"Azimzadeh Sani, Mahnaz"},{"full_name":"Pavlopoulos, Nicholas G.","last_name":"Pavlopoulos","first_name":"Nicholas G."},{"full_name":"Pezzotti, Simone","last_name":"Pezzotti","first_name":"Simone"},{"full_name":"Serva, Alessandra","first_name":"Alessandra","last_name":"Serva"},{"full_name":"Cignoni, Paolo","last_name":"Cignoni","first_name":"Paolo"},{"id":"116779","first_name":"Julia","orcid":"0000-0001-6883-5424","last_name":"Linnemann","full_name":"Linnemann, Julia"},{"first_name":"Mathieu","last_name":"Salanne","full_name":"Salanne, Mathieu"},{"last_name":"Gaigeot","first_name":"Marie‐Pierre","full_name":"Gaigeot, Marie‐Pierre"},{"last_name":"Tschulik","first_name":"Kristina","full_name":"Tschulik, Kristina"}],"publication_identifier":{"issn":["1433-7851","1521-3773"]},"year":"2021","title":"Unexpectedly High Capacitance of the Metal Nanoparticle/Water Interface: Molecular‐Level Insights into the Electrical Double Layer","doi":"10.1002/anie.202112679","language":[{"iso":"eng"}],"main_file_link":[{"open_access":"1"}],"article_number":"e202112679"},{"department":[{"_id":"985"}],"type":"journal_article","keyword":["electrocatalysis","oxygen evolution reaction","cobalt spinel","single-entity electrochemistry"],"date_created":"2025-12-03T15:35:52Z","abstract":[{"text":"Single-entity electrochemistry allows for assessing electrocatalytic activities of individual material entities such as nanoparticles (NPs). Thus, it becomes possible to consider intrinsic electrochemical properties of nanocatalysts when researching how activity relates to physical and structural material properties. Conversely, conventional electrochemical techniques provide a normalized sum current referring to a huge ensemble of NPs constituting, along with additives (e.g., binders), a complete catalyst-coated electrode. Accordingly, recording electrocatalytic responses of single NPs avoids interferences of ensemble effects and reduces the complexity of electrocatalytic processes, thus enabling detailed description and modelling. Herein, we present insights into the oxygen evolution catalysis at individual cubic Co3O4 NPs impacting microelectrodes of different support materials. Simulating diffusion at supported nanocubes, measured step current signals can be analyzed, providing edge lengths, corresponding size distributions, and interference-free turnover frequencies. The provided nano-impact investigation of (electro-)catalyst-support effects contradicts assumptions on a low number of highly active sites.","lang":"eng"}],"extern":"1","publication":"International Journal of Molecular Sciences","issue":"23","doi":"10.3390/ijms222313137","language":[{"iso":"eng"}],"main_file_link":[{"open_access":"1"}],"article_number":"13137","intvolume":"        22","article_type":"original","date_updated":"2025-12-03T16:52:35Z","publication_status":"published","publication_identifier":{"issn":["1422-0067"]},"author":[{"last_name":"Liu","first_name":"Zhibin","full_name":"Liu, Zhibin"},{"full_name":"Corva, Manuel","last_name":"Corva","first_name":"Manuel"},{"full_name":"Amin, Hatem M. A.","last_name":"Amin","first_name":"Hatem M. A."},{"first_name":"Niclas","last_name":"Blanc","full_name":"Blanc, Niclas"},{"full_name":"Linnemann, Julia","last_name":"Linnemann","first_name":"Julia","orcid":"0000-0001-6883-5424","id":"116779"},{"full_name":"Tschulik, Kristina","first_name":"Kristina","last_name":"Tschulik"}],"year":"2021","title":"Single Co<sub>3</sub>O<sub>4</sub> Nanocubes Electrocatalyzing the Oxygen Evolution Reaction: Nano-Impact Insights into Intrinsic Activity and Support Effects","oa":"1","quality_controlled":"1","citation":{"chicago":"Liu, Zhibin, Manuel Corva, Hatem M. A. Amin, Niclas Blanc, Julia Linnemann, and Kristina Tschulik. “Single Co<sub>3</sub>O<sub>4</sub> Nanocubes Electrocatalyzing the Oxygen Evolution Reaction: Nano-Impact Insights into Intrinsic Activity and Support Effects.” <i>International Journal of Molecular Sciences</i> 22, no. 23 (2021). <a href=\"https://doi.org/10.3390/ijms222313137\">https://doi.org/10.3390/ijms222313137</a>.","short":"Z. Liu, M. Corva, H.M.A. Amin, N. Blanc, J. Linnemann, K. Tschulik, International Journal of Molecular Sciences 22 (2021).","ieee":"Z. Liu, M. Corva, H. M. A. Amin, N. Blanc, J. Linnemann, and K. Tschulik, “Single Co<sub>3</sub>O<sub>4</sub> Nanocubes Electrocatalyzing the Oxygen Evolution Reaction: Nano-Impact Insights into Intrinsic Activity and Support Effects,” <i>International Journal of Molecular Sciences</i>, vol. 22, no. 23, Art. no. 13137, 2021, doi: <a href=\"https://doi.org/10.3390/ijms222313137\">10.3390/ijms222313137</a>.","apa":"Liu, Z., Corva, M., Amin, H. M. A., Blanc, N., Linnemann, J., &#38; Tschulik, K. (2021). Single Co<sub>3</sub>O<sub>4</sub> Nanocubes Electrocatalyzing the Oxygen Evolution Reaction: Nano-Impact Insights into Intrinsic Activity and Support Effects. <i>International Journal of Molecular Sciences</i>, <i>22</i>(23), Article 13137. <a href=\"https://doi.org/10.3390/ijms222313137\">https://doi.org/10.3390/ijms222313137</a>","bibtex":"@article{Liu_Corva_Amin_Blanc_Linnemann_Tschulik_2021, title={Single Co<sub>3</sub>O<sub>4</sub> Nanocubes Electrocatalyzing the Oxygen Evolution Reaction: Nano-Impact Insights into Intrinsic Activity and Support Effects}, volume={22}, DOI={<a href=\"https://doi.org/10.3390/ijms222313137\">10.3390/ijms222313137</a>}, number={2313137}, journal={International Journal of Molecular Sciences}, publisher={MDPI AG}, author={Liu, Zhibin and Corva, Manuel and Amin, Hatem M. A. and Blanc, Niclas and Linnemann, Julia and Tschulik, Kristina}, year={2021} }","ama":"Liu Z, Corva M, Amin HMA, Blanc N, Linnemann J, Tschulik K. Single Co<sub>3</sub>O<sub>4</sub> Nanocubes Electrocatalyzing the Oxygen Evolution Reaction: Nano-Impact Insights into Intrinsic Activity and Support Effects. <i>International Journal of Molecular Sciences</i>. 2021;22(23). doi:<a href=\"https://doi.org/10.3390/ijms222313137\">10.3390/ijms222313137</a>","mla":"Liu, Zhibin, et al. “Single Co<sub>3</sub>O<sub>4</sub> Nanocubes Electrocatalyzing the Oxygen Evolution Reaction: Nano-Impact Insights into Intrinsic Activity and Support Effects.” <i>International Journal of Molecular Sciences</i>, vol. 22, no. 23, 13137, MDPI AG, 2021, doi:<a href=\"https://doi.org/10.3390/ijms222313137\">10.3390/ijms222313137</a>."},"volume":22,"user_id":"116779","publisher":"MDPI AG","_id":"62805","status":"public"},{"language":[{"iso":"ger"}],"main_file_link":[{"open_access":"1","url":"https://www.waxmann.com/shop/download?tx_p2waxmann_download%5Baction%5D=download&tx_p2waxmann_download%5Bbuchnr%5D=4349&tx_p2waxmann_download%5Bcontroller%5D=Zeitschrift&cHash=4ac498ffa50e3b0ac5dff4f160ffbc85"}],"doi":"10.31244/9783830993490","author":[{"full_name":"Pollmeier, Pascal","first_name":"Pascal","last_name":"Pollmeier","id":"44191"},{"id":"54823","orcid":"0000-0001-5645-5870","first_name":"Sabine","last_name":"Fechner","full_name":"Fechner, Sabine"}],"publication_identifier":{"isbn":["9783830943495"]},"year":"2021","title":"Förderung angehender Lehrkräfte im Umgang mit Evidenzen für den naturwissenschaftlichen Unterricht","publication_status":"published","date_updated":"2025-12-03T18:02:50Z","date_created":"2021-09-03T09:41:21Z","department":[{"_id":"386"},{"_id":"33"}],"type":"book_chapter","publication":"Lehrkräftebildung neu gedacht. Ein Praxishandbuch für die Lehre in den Naturwissenschaften und deren Didaktiken","_id":"23733","publisher":"Waxmann","page":"150-154","editor":[{"full_name":"Kubsch, Marcus","first_name":"Marcus","last_name":"Kubsch"},{"full_name":"Sorge, Stefan","last_name":"Sorge","first_name":"Stefan"},{"last_name":"Arnold","first_name":"Julia","full_name":"Arnold, Julia"},{"full_name":"Graulich, Nicole","first_name":"Nicole","last_name":"Graulich"}],"user_id":"54823","status":"public","oa":"1","citation":{"ama":"Pollmeier P, Fechner S. Förderung angehender Lehrkräfte im Umgang mit Evidenzen für den naturwissenschaftlichen Unterricht. In: Kubsch M, Sorge S, Arnold J, Graulich N, eds. <i>Lehrkräftebildung neu gedacht. Ein Praxishandbuch für die Lehre in den Naturwissenschaften und deren Didaktiken</i>. Waxmann; 2021:150-154. doi:<a href=\"https://doi.org/10.31244/9783830993490\">10.31244/9783830993490</a>","bibtex":"@inbook{Pollmeier_Fechner_2021, title={Förderung angehender Lehrkräfte im Umgang mit Evidenzen für den naturwissenschaftlichen Unterricht}, DOI={<a href=\"https://doi.org/10.31244/9783830993490\">10.31244/9783830993490</a>}, booktitle={Lehrkräftebildung neu gedacht. Ein Praxishandbuch für die Lehre in den Naturwissenschaften und deren Didaktiken}, publisher={Waxmann}, author={Pollmeier, Pascal and Fechner, Sabine}, editor={Kubsch, Marcus and Sorge, Stefan and Arnold, Julia and Graulich, Nicole}, year={2021}, pages={150–154} }","mla":"Pollmeier, Pascal, and Sabine Fechner. “Förderung angehender Lehrkräfte im Umgang mit Evidenzen für den naturwissenschaftlichen Unterricht.” <i>Lehrkräftebildung neu gedacht. Ein Praxishandbuch für die Lehre in den Naturwissenschaften und deren Didaktiken</i>, edited by Marcus Kubsch et al., Waxmann, 2021, pp. 150–54, doi:<a href=\"https://doi.org/10.31244/9783830993490\">10.31244/9783830993490</a>.","short":"P. Pollmeier, S. Fechner, in: M. Kubsch, S. Sorge, J. Arnold, N. Graulich (Eds.), Lehrkräftebildung neu gedacht. Ein Praxishandbuch für die Lehre in den Naturwissenschaften und deren Didaktiken, Waxmann, 2021, pp. 150–154.","chicago":"Pollmeier, Pascal, and Sabine Fechner. “Förderung angehender Lehrkräfte im Umgang mit Evidenzen für den naturwissenschaftlichen Unterricht.” In <i>Lehrkräftebildung neu gedacht. Ein Praxishandbuch für die Lehre in den Naturwissenschaften und deren Didaktiken</i>, edited by Marcus Kubsch, Stefan Sorge, Julia Arnold, and Nicole Graulich, 150–54. Waxmann, 2021. <a href=\"https://doi.org/10.31244/9783830993490\">https://doi.org/10.31244/9783830993490</a>.","apa":"Pollmeier, P., &#38; Fechner, S. (2021). Förderung angehender Lehrkräfte im Umgang mit Evidenzen für den naturwissenschaftlichen Unterricht. In M. Kubsch, S. Sorge, J. Arnold, &#38; N. Graulich (Eds.), <i>Lehrkräftebildung neu gedacht. Ein Praxishandbuch für die Lehre in den Naturwissenschaften und deren Didaktiken</i> (pp. 150–154). Waxmann. <a href=\"https://doi.org/10.31244/9783830993490\">https://doi.org/10.31244/9783830993490</a>","ieee":"P. Pollmeier and S. Fechner, “Förderung angehender Lehrkräfte im Umgang mit Evidenzen für den naturwissenschaftlichen Unterricht,” in <i>Lehrkräftebildung neu gedacht. Ein Praxishandbuch für die Lehre in den Naturwissenschaften und deren Didaktiken</i>, M. Kubsch, S. Sorge, J. Arnold, and N. Graulich, Eds. Waxmann, 2021, pp. 150–154."}},{"publication":"Theorie und Praxis in der Lehrerbildung - Verhältnisbestimmungen aus der Perspektive von Fachdidaktiken","citation":{"ieee":"P. Pollmeier and S. Fechner, “Zwischen den Stühlen? – Verknüpfung von Erfahrungen des Praxissemesters mit Theorien im Lehramtsstudium Chemie. Sukzessiven Kompetenzaufbau nach dem Praxissemester gestalten,” in <i>Theorie und Praxis in der Lehrerbildung - Verhältnisbestimmungen aus der Perspektive von Fachdidaktiken</i>, C. Caruso, C. Harteis, and A. Gröschner, Eds. Wiesbaden: Springer Fachmedien, 2021.","mla":"Pollmeier, Pascal, and Sabine Fechner. “Zwischen den Stühlen? – Verknüpfung von Erfahrungen des Praxissemesters mit Theorien im Lehramtsstudium Chemie. Sukzessiven Kompetenzaufbau nach dem Praxissemester gestalten.” <i>Theorie und Praxis in der Lehrerbildung - Verhältnisbestimmungen aus der Perspektive von Fachdidaktiken</i>, edited by Carina Caruso et al., Springer Fachmedien, 2021, doi:<a href=\"https://doi.org/10.1007/978-3-658-32568-8_16\">10.1007/978-3-658-32568-8_16</a>.","apa":"Pollmeier, P., &#38; Fechner, S. (2021). Zwischen den Stühlen? – Verknüpfung von Erfahrungen des Praxissemesters mit Theorien im Lehramtsstudium Chemie. Sukzessiven Kompetenzaufbau nach dem Praxissemester gestalten. In C. Caruso, C. Harteis, &#38; A. Gröschner (Eds.), <i>Theorie und Praxis in der Lehrerbildung - Verhältnisbestimmungen aus der Perspektive von Fachdidaktiken</i>. Springer Fachmedien. <a href=\"https://doi.org/10.1007/978-3-658-32568-8_16\">https://doi.org/10.1007/978-3-658-32568-8_16</a>","bibtex":"@inbook{Pollmeier_Fechner_2021, place={Wiesbaden}, title={Zwischen den Stühlen? – Verknüpfung von Erfahrungen des Praxissemesters mit Theorien im Lehramtsstudium Chemie. Sukzessiven Kompetenzaufbau nach dem Praxissemester gestalten}, DOI={<a href=\"https://doi.org/10.1007/978-3-658-32568-8_16\">10.1007/978-3-658-32568-8_16</a>}, booktitle={Theorie und Praxis in der Lehrerbildung - Verhältnisbestimmungen aus der Perspektive von Fachdidaktiken}, publisher={Springer Fachmedien}, author={Pollmeier, Pascal and Fechner, Sabine}, editor={Caruso, Carina and Harteis, Christian  and Gröschner, Alexander}, year={2021} }","chicago":"Pollmeier, Pascal, and Sabine Fechner. “Zwischen den Stühlen? – Verknüpfung von Erfahrungen des Praxissemesters mit Theorien im Lehramtsstudium Chemie. Sukzessiven Kompetenzaufbau nach dem Praxissemester gestalten.” In <i>Theorie und Praxis in der Lehrerbildung - Verhältnisbestimmungen aus der Perspektive von Fachdidaktiken</i>, edited by Carina Caruso, Christian  Harteis, and Alexander Gröschner. Wiesbaden: Springer Fachmedien, 2021. <a href=\"https://doi.org/10.1007/978-3-658-32568-8_16\">https://doi.org/10.1007/978-3-658-32568-8_16</a>.","short":"P. Pollmeier, S. Fechner, in: C. Caruso, C. Harteis, A. Gröschner (Eds.), Theorie und Praxis in der Lehrerbildung - Verhältnisbestimmungen aus der Perspektive von Fachdidaktiken, Springer Fachmedien, Wiesbaden, 2021.","ama":"Pollmeier P, Fechner S. Zwischen den Stühlen? – Verknüpfung von Erfahrungen des Praxissemesters mit Theorien im Lehramtsstudium Chemie. Sukzessiven Kompetenzaufbau nach dem Praxissemester gestalten. In: Caruso C, Harteis C, Gröschner A, eds. <i>Theorie und Praxis in der Lehrerbildung - Verhältnisbestimmungen aus der Perspektive von Fachdidaktiken</i>. Springer Fachmedien; 2021. doi:<a href=\"https://doi.org/10.1007/978-3-658-32568-8_16\">10.1007/978-3-658-32568-8_16</a>"},"quality_controlled":"1","place":"Wiesbaden","date_created":"2021-11-02T21:05:48Z","type":"book_chapter","department":[{"_id":"386"},{"_id":"33"}],"status":"public","title":"Zwischen den Stühlen? – Verknüpfung von Erfahrungen des Praxissemesters mit Theorien im Lehramtsstudium Chemie. Sukzessiven Kompetenzaufbau nach dem Praxissemester gestalten","year":"2021","author":[{"id":"44191","full_name":"Pollmeier, Pascal","last_name":"Pollmeier","first_name":"Pascal"},{"full_name":"Fechner, Sabine","first_name":"Sabine","orcid":"0000-0001-5645-5870","last_name":"Fechner","id":"54823"}],"publication_identifier":{"issn":["2524-8677","2524-8685"]},"date_updated":"2025-12-03T18:13:33Z","publication_status":"published","_id":"27071","publisher":"Springer Fachmedien","language":[{"iso":"ger"}],"doi":"10.1007/978-3-658-32568-8_16","user_id":"54823","editor":[{"full_name":"Caruso, Carina","first_name":"Carina","last_name":"Caruso"},{"last_name":"Harteis","first_name":"Christian ","full_name":"Harteis, Christian "},{"first_name":"Alexander","last_name":"Gröschner","full_name":"Gröschner, Alexander"}]},{"department":[{"_id":"576"},{"_id":"299"},{"_id":"386"}],"type":"book_chapter","date_created":"2021-09-23T12:12:49Z","publication":"Hochschule auf Abstand. Ein multiperspektivischer Zugang zur digitalen Lehre","doi":"DOI: 10.14361/9783839456903-011","series_title":"Hochschulbildung: Lehre und Forschung","language":[{"iso":"ger"}],"main_file_link":[{"open_access":"1","url":"https://www.transcript-verlag.de/978-3-8376-5690-9/hochschule-auf-abstand/"}],"intvolume":"         3","publication_status":"published","date_updated":"2025-12-03T21:39:53Z","author":[{"id":"24755","last_name":"Bauer","first_name":"Anna","orcid":"0000-0002-1742-3099","full_name":"Bauer, Anna"},{"full_name":"Sacher, Marc","first_name":"Marc","orcid":"0000-0001-6217-336X","last_name":"Sacher","id":"26883"},{"full_name":"Habig, Sebastian","first_name":"Sebastian","last_name":"Habig"},{"full_name":"Fechner, Sabine","orcid":"0000-0001-5645-5870","last_name":"Fechner","first_name":"Sabine","id":"54823"}],"title":"Laborpraktika auf Distanz. Ansätze in den Naturwissenschaften","year":"2021","oa":"1","place":"Bielefeld","quality_controlled":"1","citation":{"ieee":"A. Bauer, M. Sacher, S. Habig, and S. Fechner, “Laborpraktika auf Distanz. Ansätze in den Naturwissenschaften,” in <i>Hochschule auf Abstand. Ein multiperspektivischer Zugang zur digitalen Lehre</i>, vol. 3, I. Neiske, J. Osthushenrich, N. Schaper, U. Trier, and N. Vöing, Eds. Bielefeld:  transcript Verlag, 2021, pp. 155–168.","apa":"Bauer, A., Sacher, M., Habig, S., &#38; Fechner, S. (2021). Laborpraktika auf Distanz. Ansätze in den Naturwissenschaften. In I. Neiske, J. Osthushenrich, N. Schaper, U. Trier, &#38; N. Vöing (Eds.), <i>Hochschule auf Abstand. Ein multiperspektivischer Zugang zur digitalen Lehre</i> (Vol. 3, pp. 155–168).  transcript Verlag. <a href=\"https://doi.org/DOI: 10.14361/9783839456903-011\">https://doi.org/DOI: 10.14361/9783839456903-011</a>","chicago":"Bauer, Anna, Marc Sacher, Sebastian Habig, and Sabine Fechner. “Laborpraktika auf Distanz. Ansätze in den Naturwissenschaften.” In <i>Hochschule auf Abstand. Ein multiperspektivischer Zugang zur digitalen Lehre</i>, edited by Iris Neiske, Judith Osthushenrich, Niclas Schaper, Ulrike Trier, and Nerea Vöing, 3:155–68. Hochschulbildung: Lehre und Forschung. Bielefeld:  transcript Verlag, 2021. <a href=\"https://doi.org/DOI: 10.14361/9783839456903-011\">https://doi.org/DOI: 10.14361/9783839456903-011</a>.","short":"A. Bauer, M. Sacher, S. Habig, S. Fechner, in: I. Neiske, J. Osthushenrich, N. Schaper, U. Trier, N. Vöing (Eds.), Hochschule auf Abstand. Ein multiperspektivischer Zugang zur digitalen Lehre,  transcript Verlag, Bielefeld, 2021, pp. 155–168.","mla":"Bauer, Anna, et al. “Laborpraktika auf Distanz. Ansätze in den Naturwissenschaften.” <i>Hochschule auf Abstand. Ein multiperspektivischer Zugang zur digitalen Lehre</i>, edited by Iris Neiske et al., vol. 3,  transcript Verlag, 2021, pp. 155–68, doi:<a href=\"https://doi.org/DOI: 10.14361/9783839456903-011\">DOI: 10.14361/9783839456903-011</a>.","bibtex":"@inbook{Bauer_Sacher_Habig_Fechner_2021, place={Bielefeld}, series={Hochschulbildung: Lehre und Forschung}, title={Laborpraktika auf Distanz. Ansätze in den Naturwissenschaften}, volume={3}, DOI={<a href=\"https://doi.org/DOI: 10.14361/9783839456903-011\">DOI: 10.14361/9783839456903-011</a>}, booktitle={Hochschule auf Abstand. Ein multiperspektivischer Zugang zur digitalen Lehre}, publisher={ transcript Verlag}, author={Bauer, Anna and Sacher, Marc and Habig, Sebastian and Fechner, Sabine}, editor={Neiske, Iris and Osthushenrich, Judith and Schaper, Niclas and Trier, Ulrike and Vöing, Nerea}, year={2021}, pages={155–168}, collection={Hochschulbildung: Lehre und Forschung} }","ama":"Bauer A, Sacher M, Habig S, Fechner S. Laborpraktika auf Distanz. Ansätze in den Naturwissenschaften. In: Neiske I, Osthushenrich J, Schaper N, Trier U, Vöing N, eds. <i>Hochschule auf Abstand. Ein multiperspektivischer Zugang zur digitalen Lehre</i>. Vol 3. Hochschulbildung: Lehre und Forschung.  transcript Verlag; 2021:155-168. doi:<a href=\"https://doi.org/DOI: 10.14361/9783839456903-011\">DOI: 10.14361/9783839456903-011</a>"},"volume":3,"editor":[{"first_name":"Iris","last_name":"Neiske","full_name":"Neiske, Iris"},{"last_name":"Osthushenrich","first_name":"Judith","full_name":"Osthushenrich, Judith"},{"first_name":"Niclas","last_name":"Schaper","full_name":"Schaper, Niclas"},{"full_name":"Trier, Ulrike","first_name":"Ulrike","last_name":"Trier"},{"first_name":"Nerea","last_name":"Vöing","full_name":"Vöing, Nerea"}],"user_id":"54823","_id":"24935","publisher":" transcript Verlag","page":"155-168","status":"public"},{"volume":60,"user_id":"117735","_id":"62851","publisher":"American Chemical Society (ACS)","page":"2477-2491","status":"public","quality_controlled":"1","citation":{"ieee":"K. Schnaars, M. Kaneko, and K. Fujisawa, “Effect of Oxygen-Donor Charge on Adjacent Nitrogen-Donor Interactions in Eu<sup>3+</sup> Complexes of Mixed N,O-Donor Ligands Demonstrated on a 10-Fold [Eu(TPAMEN)]<sup>3+</sup> Chelate Complex,” <i>Inorganic Chemistry</i>, vol. 60, no. 4, pp. 2477–2491, 2021, doi: <a href=\"https://doi.org/10.1021/acs.inorgchem.0c03405\">10.1021/acs.inorgchem.0c03405</a>.","apa":"Schnaars, K., Kaneko, M., &#38; Fujisawa, K. (2021). Effect of Oxygen-Donor Charge on Adjacent Nitrogen-Donor Interactions in Eu<sup>3+</sup> Complexes of Mixed N,O-Donor Ligands Demonstrated on a 10-Fold [Eu(TPAMEN)]<sup>3+</sup> Chelate Complex. <i>Inorganic Chemistry</i>, <i>60</i>(4), 2477–2491. <a href=\"https://doi.org/10.1021/acs.inorgchem.0c03405\">https://doi.org/10.1021/acs.inorgchem.0c03405</a>","short":"K. Schnaars, M. Kaneko, K. Fujisawa, Inorganic Chemistry 60 (2021) 2477–2491.","chicago":"Schnaars, Kathleen, Masashi Kaneko, and Kiyoshi Fujisawa. “Effect of Oxygen-Donor Charge on Adjacent Nitrogen-Donor Interactions in Eu<sup>3+</sup> Complexes of Mixed N,O-Donor Ligands Demonstrated on a 10-Fold [Eu(TPAMEN)]<sup>3+</sup> Chelate Complex.” <i>Inorganic Chemistry</i> 60, no. 4 (2021): 2477–91. <a href=\"https://doi.org/10.1021/acs.inorgchem.0c03405\">https://doi.org/10.1021/acs.inorgchem.0c03405</a>.","mla":"Schnaars, Kathleen, et al. “Effect of Oxygen-Donor Charge on Adjacent Nitrogen-Donor Interactions in Eu<sup>3+</sup> Complexes of Mixed N,O-Donor Ligands Demonstrated on a 10-Fold [Eu(TPAMEN)]<sup>3+</sup> Chelate Complex.” <i>Inorganic Chemistry</i>, vol. 60, no. 4, American Chemical Society (ACS), 2021, pp. 2477–91, doi:<a href=\"https://doi.org/10.1021/acs.inorgchem.0c03405\">10.1021/acs.inorgchem.0c03405</a>.","bibtex":"@article{Schnaars_Kaneko_Fujisawa_2021, title={Effect of Oxygen-Donor Charge on Adjacent Nitrogen-Donor Interactions in Eu<sup>3+</sup> Complexes of Mixed N,O-Donor Ligands Demonstrated on a 10-Fold [Eu(TPAMEN)]<sup>3+</sup> Chelate Complex}, volume={60}, DOI={<a href=\"https://doi.org/10.1021/acs.inorgchem.0c03405\">10.1021/acs.inorgchem.0c03405</a>}, number={4}, journal={Inorganic Chemistry}, publisher={American Chemical Society (ACS)}, author={Schnaars, Kathleen and Kaneko, Masashi and Fujisawa, Kiyoshi}, year={2021}, pages={2477–2491} }","ama":"Schnaars K, Kaneko M, Fujisawa K. Effect of Oxygen-Donor Charge on Adjacent Nitrogen-Donor Interactions in Eu<sup>3+</sup> Complexes of Mixed N,O-Donor Ligands Demonstrated on a 10-Fold [Eu(TPAMEN)]<sup>3+</sup> Chelate Complex. <i>Inorganic Chemistry</i>. 2021;60(4):2477-2491. doi:<a href=\"https://doi.org/10.1021/acs.inorgchem.0c03405\">10.1021/acs.inorgchem.0c03405</a>"},"doi":"10.1021/acs.inorgchem.0c03405","language":[{"iso":"eng"}],"intvolume":"        60","publication_status":"published","date_updated":"2025-12-04T12:19:31Z","author":[{"last_name":"Schnaars","first_name":"Kathleen","full_name":"Schnaars, Kathleen","id":"117735"},{"full_name":"Kaneko, Masashi","first_name":"Masashi","last_name":"Kaneko"},{"full_name":"Fujisawa, Kiyoshi","last_name":"Fujisawa","first_name":"Kiyoshi"}],"publication_identifier":{"issn":["0020-1669","1520-510X"]},"year":"2021","title":"Effect of Oxygen-Donor Charge on Adjacent Nitrogen-Donor Interactions in Eu<sup>3+</sup> Complexes of Mixed N,O-Donor Ligands Demonstrated on a 10-Fold [Eu(TPAMEN)]<sup>3+</sup> Chelate Complex","department":[{"_id":"985"}],"type":"journal_article","date_created":"2025-12-04T12:06:36Z","extern":"1","abstract":[{"text":"To reduce high-level radiotoxic waste generated by nuclear power plants, highly selective separation agents for minor actinides are mandatory. The mixed N,O-donor ligand N,N,N′,N′-tetrakis[(6-carboxypyridin-2-yl)methyl]ethylenediamine (H4TPAEN; 1) has shown good performance as a masking agent in Am3+/Eu3+ separation studies. Adjustments on the pyridyl backbone to raise the hydrophilicity led to a decrease in selectivity and a decrease in M3+–Nam interactions. An enhanced basicity of the pyridyl N-donors was given as a cause. In this work, we examine whether a decrease in O-donor basicity can promote the M3+–Nam interactions. Therefore, we replace the deprotonated “charged” carboxylic acid groups of TPAEN4– by neutral amide groups and introduce N,N,N′,N’-tetrakis[(6-N″,N′′-diethylcarbamoylpyridin-2-yl)methyl]ethylenediamine (TPAMEN; 2) as a new ligand. TPAMEN was crystallized with Eu(OTf)3 and Eu(NO3)3·6H2O to form positively charged 1:1 [Eu(TPAMEN)]3+ complexes in the solid state. Alterations in the M–O/N bond distances are compared to [Eu(TPAEN)]− and investigated by DFT calculations to expose the differences in charge/energy density distributions at europium(III) and the donor functionalities of the TPAEN4– and TPAMEN. On the basis of estimations of the bond orders, atomic charges spin populations, and density of states in the Eu and potential Am and Cm complexes, the specific contributions of the donor–metal interaction are analyzed. The prediction of complex formation energy differences for the [M(TPAEN)]− and [M(TPAMEN)]3+ (M3+ = Eu3+, Am3+) complexes provide an outlook on the potential performance of TPAMEN in Am3+/Eu3+ separation.","lang":"eng"}],"issue":"4","publication":"Inorganic Chemistry"},{"user_id":"44191","language":[{"iso":"eng"}],"_id":"62965","date_updated":"2025-12-08T09:48:52Z","author":[{"id":"44191","full_name":"Pollmeier, Pascal","last_name":"Pollmeier","first_name":"Pascal"}],"conference":{"name":"Summerschool of The European Science Education Research Association","location":"digital"},"status":"public","year":"2021","title":"Epistemological enhancement through confrontation with anomalous data","department":[{"_id":"386"}],"type":"conference_abstract","keyword":["Epistemologie","Mentale Modelle","Daten","Auswertung","Experiment"],"date_created":"2025-12-08T09:48:49Z","citation":{"chicago":"Pollmeier, Pascal. “Epistemological Enhancement through Confrontation with Anomalous Data,” 2021.","short":"P. Pollmeier, in: 2021.","apa":"Pollmeier, P. (2021). <i>Epistemological enhancement through confrontation with anomalous data</i>. Summerschool of The European Science Education Research Association, digital.","ieee":"P. Pollmeier, “Epistemological enhancement through confrontation with anomalous data,” presented at the Summerschool of The European Science Education Research Association, digital, 2021.","ama":"Pollmeier P. Epistemological enhancement through confrontation with anomalous data. In: ; 2021.","bibtex":"@inproceedings{Pollmeier_2021, title={Epistemological enhancement through confrontation with anomalous data}, author={Pollmeier, Pascal}, year={2021} }","mla":"Pollmeier, Pascal. <i>Epistemological Enhancement through Confrontation with Anomalous Data</i>. 2021."}},{"type":"conference_abstract","keyword":["Epistemologie","Daten","anomale Daten"],"department":[{"_id":"386"}],"date_created":"2025-12-08T09:42:20Z","citation":{"mla":"Pollmeier, Pascal. <i>Epistemological Enhancement t Hrough Confrontation with Anomalous Data</i>. 2021.","bibtex":"@inproceedings{Pollmeier_2021, title={Epistemological enhancement t hrough confrontation with anomalous data}, author={Pollmeier, Pascal}, year={2021} }","ama":"Pollmeier P. Epistemological enhancement t hrough confrontation with anomalous data. In: ; 2021.","ieee":"P. Pollmeier, “Epistemological enhancement t hrough confrontation with anomalous data,” presented at the Summerschool of The European Science Education Research Association, digital, 2021.","apa":"Pollmeier, P. (2021). <i>Epistemological enhancement t hrough confrontation with anomalous data</i>. Summerschool of The European Science Education Research Association, digital.","chicago":"Pollmeier, Pascal. “Epistemological Enhancement t Hrough Confrontation with Anomalous Data,” 2021.","short":"P. Pollmeier, in: 2021."},"user_id":"44191","language":[{"iso":"eng"}],"_id":"62960","date_updated":"2025-12-08T09:42:23Z","status":"public","title":"Epistemological enhancement t hrough confrontation with anomalous data","year":"2021","author":[{"full_name":"Pollmeier, Pascal","last_name":"Pollmeier","first_name":"Pascal","id":"44191"}],"conference":{"location":"digital","name":"Summerschool of The European Science Education Research Association"}},{"department":[{"_id":"386"},{"_id":"33"}],"oa":"1","keyword":["digitale Medien"],"type":"conference","date_created":"2021-09-03T12:52:28Z","citation":{"mla":"Peeters, Hendrik, et al. “Augmented Reality als Experimentierhilfe bei Beobachtung und Deutung.” <i>Naturwissenschaftlicher Unterricht und Lehrerbildung im Umbruch?</i>, edited by Sebastian Habig, vol. 41, 2021, pp. 613–16.","bibtex":"@inproceedings{Peeters_Habig_Fechner_2021, title={Augmented Reality als Experimentierhilfe bei Beobachtung und Deutung}, volume={41}, booktitle={Naturwissenschaftlicher Unterricht und Lehrerbildung im Umbruch?}, author={Peeters, Hendrik and Habig, Sebastian and Fechner, Sabine}, editor={Habig, Sebastian}, year={2021}, pages={613–616} }","ama":"Peeters H, Habig S, Fechner S. Augmented Reality als Experimentierhilfe bei Beobachtung und Deutung. In: Habig S, ed. <i>Naturwissenschaftlicher Unterricht und Lehrerbildung im Umbruch?</i>. Vol 41. ; 2021:613-616.","ieee":"H. Peeters, S. Habig, and S. Fechner, “Augmented Reality als Experimentierhilfe bei Beobachtung und Deutung,” in <i>Naturwissenschaftlicher Unterricht und Lehrerbildung im Umbruch?</i>, 2021, vol. 41, pp. 613–616.","apa":"Peeters, H., Habig, S., &#38; Fechner, S. (2021). Augmented Reality als Experimentierhilfe bei Beobachtung und Deutung. In S. Habig (Ed.), <i>Naturwissenschaftlicher Unterricht und Lehrerbildung im Umbruch?</i> (Vol. 41, pp. 613–616).","short":"H. Peeters, S. Habig, S. Fechner, in: S. Habig (Ed.), Naturwissenschaftlicher Unterricht und Lehrerbildung im Umbruch?, 2021, pp. 613–616.","chicago":"Peeters, Hendrik, Sebastian Habig, and Sabine Fechner. “Augmented Reality als Experimentierhilfe bei Beobachtung und Deutung.” In <i>Naturwissenschaftlicher Unterricht und Lehrerbildung im Umbruch?</i>, edited by Sebastian Habig, 41:613–16, 2021."},"publication":"Naturwissenschaftlicher Unterricht und Lehrerbildung im Umbruch?","volume":41,"editor":[{"full_name":"Habig, Sebastian","last_name":"Habig","first_name":"Sebastian"}],"user_id":"54823","language":[{"iso":"ger"}],"_id":"23758","page":"613-616","main_file_link":[{"open_access":"1","url":"https://www.gdcp-ev.de/wp-content/tb2021/TB2021_613_Peeters.pdf"}],"intvolume":"        41","date_updated":"2025-12-11T13:39:13Z","author":[{"id":"49942","first_name":"Hendrik","orcid":"https://orcid.org/ 0000-0002-7143-3781","last_name":"Peeters","full_name":"Peeters, Hendrik"},{"full_name":"Habig, Sebastian","last_name":"Habig","first_name":"Sebastian"},{"id":"54823","last_name":"Fechner","first_name":"Sabine","orcid":"0000-0001-5645-5870","full_name":"Fechner, Sabine"}],"status":"public","title":"Augmented Reality als Experimentierhilfe bei Beobachtung und Deutung","year":"2021"},{"doi":"10.1002/nadc.20214105947","language":[{"iso":"eng"}],"publication_status":"published","date_updated":"2026-03-11T10:23:22Z","intvolume":"        69","title":"Organische Chemie","year":"2021","publication_identifier":{"issn":["1439-9598","1868-0054"]},"author":[{"id":"53339","full_name":"Paradies, Jan","first_name":"Jan","orcid":"0000-0002-3698-668X","last_name":"Paradies"},{"first_name":"Jennifer","last_name":"Andexer","full_name":"Andexer, Jennifer"},{"full_name":"Beifuss, Uwe","last_name":"Beifuss","first_name":"Uwe"},{"full_name":"Beuerle, Florian","last_name":"Beuerle","first_name":"Florian"},{"first_name":"Malte","last_name":"Brasholz","full_name":"Brasholz, Malte"},{"first_name":"Rolf","last_name":"Breinbauer","full_name":"Breinbauer, Rolf"},{"first_name":"Martin","last_name":"Ernst","full_name":"Ernst, Martin"},{"first_name":"Ruth","last_name":"Ganardi","full_name":"Ganardi, Ruth"},{"last_name":"Gulder","first_name":"Tobias A. M.","full_name":"Gulder, Tobias A. M."},{"full_name":"Hüttel, Wolfgang","last_name":"Hüttel","first_name":"Wolfgang"},{"full_name":"Kath‐Schorr, Stephanie","first_name":"Stephanie","last_name":"Kath‐Schorr"},{"full_name":"Körber, Karsten","first_name":"Karsten","last_name":"Körber"},{"full_name":"Kordes, Markus","last_name":"Kordes","first_name":"Markus"},{"last_name":"Lehmann","first_name":"Matthias","full_name":"Lehmann, Matthias"},{"full_name":"Lindel, Thomas","first_name":"Thomas","last_name":"Lindel"},{"last_name":"Luy","first_name":"Burkhard","full_name":"Luy, Burkhard"},{"last_name":"Mück‐Lichtenfeld","first_name":"Christian","full_name":"Mück‐Lichtenfeld, Christian"},{"last_name":"Muhle‐Goll","first_name":"Claudia","full_name":"Muhle‐Goll, Claudia"},{"full_name":"Niemeyer, Jochen","first_name":"Jochen","last_name":"Niemeyer"},{"last_name":"Pfau","first_name":"Roland","full_name":"Pfau, Roland"},{"full_name":"Pietruszka, Jörg","first_name":"Jörg","last_name":"Pietruszka"},{"full_name":"Röckl, Johannes L.","first_name":"Johannes L.","last_name":"Röckl"},{"full_name":"Schaschke, Norbert","last_name":"Schaschke","first_name":"Norbert"},{"first_name":"Mathias O.","last_name":"Senge","full_name":"Senge, Mathias O."},{"last_name":"Straub","first_name":"Bernd F.","full_name":"Straub, Bernd F."},{"last_name":"Waldvogel","first_name":"Siegfried R.","full_name":"Waldvogel, Siegfried R."},{"first_name":"Thomas","last_name":"Werner","full_name":"Werner, Thomas"},{"full_name":"Werz, Daniel B.","last_name":"Werz","first_name":"Daniel B."},{"first_name":"Christian","last_name":"Winter","full_name":"Winter, Christian"}],"type":"journal_article","department":[{"_id":"2"},{"_id":"389"}],"date_created":"2026-03-11T10:23:15Z","abstract":[{"lang":"eng","text":"<jats:title>Abstract</jats:title><jats:p>Elektrochemische Synthese – Naturstoffe und deren Synthese – photokatalytische Redoxchemie – Farbstoffe – Nanostrukturen – Wirkstoffe – asymmetrische Katalyse und mehr.</jats:p>"}],"issue":"3","publication":"Nachrichten aus der Chemie","user_id":"53339","volume":69,"page":"38-68","publisher":"Wiley","_id":"64895","status":"public","citation":{"ieee":"J. Paradies <i>et al.</i>, “Organische Chemie,” <i>Nachrichten aus der Chemie</i>, vol. 69, no. 3, pp. 38–68, 2021, doi: <a href=\"https://doi.org/10.1002/nadc.20214105947\">10.1002/nadc.20214105947</a>.","apa":"Paradies, J., Andexer, J., Beifuss, U., Beuerle, F., Brasholz, M., Breinbauer, R., Ernst, M., Ganardi, R., Gulder, T. A. M., Hüttel, W., Kath‐Schorr, S., Körber, K., Kordes, M., Lehmann, M., Lindel, T., Luy, B., Mück‐Lichtenfeld, C., Muhle‐Goll, C., Niemeyer, J., … Winter, C. (2021). Organische Chemie. <i>Nachrichten Aus Der Chemie</i>, <i>69</i>(3), 38–68. <a href=\"https://doi.org/10.1002/nadc.20214105947\">https://doi.org/10.1002/nadc.20214105947</a>","short":"J. Paradies, J. Andexer, U. Beifuss, F. Beuerle, M. Brasholz, R. Breinbauer, M. Ernst, R. Ganardi, T.A.M. Gulder, W. Hüttel, S. Kath‐Schorr, K. Körber, M. Kordes, M. Lehmann, T. Lindel, B. Luy, C. Mück‐Lichtenfeld, C. Muhle‐Goll, J. Niemeyer, R. Pfau, J. Pietruszka, J.L. Röckl, N. Schaschke, M.O. Senge, B.F. Straub, S.R. Waldvogel, T. Werner, D.B. Werz, C. Winter, Nachrichten Aus Der Chemie 69 (2021) 38–68.","chicago":"Paradies, Jan, Jennifer Andexer, Uwe Beifuss, Florian Beuerle, Malte Brasholz, Rolf Breinbauer, Martin Ernst, et al. “Organische Chemie.” <i>Nachrichten Aus Der Chemie</i> 69, no. 3 (2021): 38–68. <a href=\"https://doi.org/10.1002/nadc.20214105947\">https://doi.org/10.1002/nadc.20214105947</a>.","mla":"Paradies, Jan, et al. “Organische Chemie.” <i>Nachrichten Aus Der Chemie</i>, vol. 69, no. 3, Wiley, 2021, pp. 38–68, doi:<a href=\"https://doi.org/10.1002/nadc.20214105947\">10.1002/nadc.20214105947</a>.","bibtex":"@article{Paradies_Andexer_Beifuss_Beuerle_Brasholz_Breinbauer_Ernst_Ganardi_Gulder_Hüttel_et al._2021, title={Organische Chemie}, volume={69}, DOI={<a href=\"https://doi.org/10.1002/nadc.20214105947\">10.1002/nadc.20214105947</a>}, number={3}, journal={Nachrichten aus der Chemie}, publisher={Wiley}, author={Paradies, Jan and Andexer, Jennifer and Beifuss, Uwe and Beuerle, Florian and Brasholz, Malte and Breinbauer, Rolf and Ernst, Martin and Ganardi, Ruth and Gulder, Tobias A. M. and Hüttel, Wolfgang and et al.}, year={2021}, pages={38–68} }","ama":"Paradies J, Andexer J, Beifuss U, et al. Organische Chemie. <i>Nachrichten aus der Chemie</i>. 2021;69(3):38-68. doi:<a href=\"https://doi.org/10.1002/nadc.20214105947\">10.1002/nadc.20214105947</a>"}},{"citation":{"ama":"Zhuravlev E, Milkereit B, Yang B, et al. Assessment of AlZnMgCu alloy powder modification for crack-free laser powder bed fusion by differential fast scanning calorimetry. <i>Materials &#38;amp; Design</i>. 2021;204. doi:<a href=\"https://doi.org/10.1016/j.matdes.2021.109677\">10.1016/j.matdes.2021.109677</a>","bibtex":"@article{Zhuravlev_Milkereit_Yang_Heiland_Vieth_Voigt_Schaper_Grundmeier_Schick_Kessler_2021, title={Assessment of AlZnMgCu alloy powder modification for crack-free laser powder bed fusion by differential fast scanning calorimetry}, volume={204}, DOI={<a href=\"https://doi.org/10.1016/j.matdes.2021.109677\">10.1016/j.matdes.2021.109677</a>}, number={109677}, journal={Materials &#38;amp; Design}, publisher={Elsevier BV}, author={Zhuravlev, Evgeny and Milkereit, Benjamin and Yang, Bin and Heiland, Steffen and Vieth, Pascal and Voigt, Markus and Schaper, Mirko and Grundmeier, Guido and Schick, Christoph and Kessler, Olaf}, year={2021} }","mla":"Zhuravlev, Evgeny, et al. “Assessment of AlZnMgCu Alloy Powder Modification for Crack-Free Laser Powder Bed Fusion by Differential Fast Scanning Calorimetry.” <i>Materials &#38;amp; Design</i>, vol. 204, 109677, Elsevier BV, 2021, doi:<a href=\"https://doi.org/10.1016/j.matdes.2021.109677\">10.1016/j.matdes.2021.109677</a>.","short":"E. Zhuravlev, B. Milkereit, B. Yang, S. Heiland, P. Vieth, M. Voigt, M. Schaper, G. Grundmeier, C. Schick, O. Kessler, Materials &#38;amp; Design 204 (2021).","chicago":"Zhuravlev, Evgeny, Benjamin Milkereit, Bin Yang, Steffen Heiland, Pascal Vieth, Markus Voigt, Mirko Schaper, Guido Grundmeier, Christoph Schick, and Olaf Kessler. “Assessment of AlZnMgCu Alloy Powder Modification for Crack-Free Laser Powder Bed Fusion by Differential Fast Scanning Calorimetry.” <i>Materials &#38;amp; Design</i> 204 (2021). <a href=\"https://doi.org/10.1016/j.matdes.2021.109677\">https://doi.org/10.1016/j.matdes.2021.109677</a>.","apa":"Zhuravlev, E., Milkereit, B., Yang, B., Heiland, S., Vieth, P., Voigt, M., Schaper, M., Grundmeier, G., Schick, C., &#38; Kessler, O. (2021). Assessment of AlZnMgCu alloy powder modification for crack-free laser powder bed fusion by differential fast scanning calorimetry. <i>Materials &#38;amp; Design</i>, <i>204</i>, Article 109677. <a href=\"https://doi.org/10.1016/j.matdes.2021.109677\">https://doi.org/10.1016/j.matdes.2021.109677</a>","ieee":"E. Zhuravlev <i>et al.</i>, “Assessment of AlZnMgCu alloy powder modification for crack-free laser powder bed fusion by differential fast scanning calorimetry,” <i>Materials &#38;amp; Design</i>, vol. 204, Art. no. 109677, 2021, doi: <a href=\"https://doi.org/10.1016/j.matdes.2021.109677\">10.1016/j.matdes.2021.109677</a>."},"publication":"Materials &amp; Design","date_created":"2026-05-18T07:36:06Z","department":[{"_id":"35"},{"_id":"302"},{"_id":"321"}],"type":"journal_article","publication_identifier":{"issn":["0264-1275"]},"author":[{"full_name":"Zhuravlev, Evgeny","last_name":"Zhuravlev","first_name":"Evgeny"},{"full_name":"Milkereit, Benjamin","last_name":"Milkereit","first_name":"Benjamin"},{"first_name":"Bin","last_name":"Yang","full_name":"Yang, Bin"},{"full_name":"Heiland, Steffen","last_name":"Heiland","first_name":"Steffen"},{"first_name":"Pascal","last_name":"Vieth","full_name":"Vieth, Pascal"},{"full_name":"Voigt, Markus","last_name":"Voigt","first_name":"Markus"},{"last_name":"Schaper","first_name":"Mirko","full_name":"Schaper, Mirko"},{"id":"194","full_name":"Grundmeier, Guido","last_name":"Grundmeier","first_name":"Guido"},{"full_name":"Schick, Christoph","last_name":"Schick","first_name":"Christoph"},{"full_name":"Kessler, Olaf","last_name":"Kessler","first_name":"Olaf"}],"title":"Assessment of AlZnMgCu alloy powder modification for crack-free laser powder bed fusion by differential fast scanning calorimetry","year":"2021","status":"public","intvolume":"       204","publication_status":"published","date_updated":"2026-05-18T07:39:56Z","_id":"65632","publisher":"Elsevier BV","language":[{"iso":"eng"}],"article_number":"109677","volume":204,"user_id":"7266","doi":"10.1016/j.matdes.2021.109677"},{"article_number":"106786","_id":"25301","language":[{"iso":"eng"}],"doi":"10.1016/j.polymertesting.2020.106786","user_id":"32","year":"2020","status":"public","title":"Analytical characterization of polyamide 11 used in the context of selective laser sintering: Physico-chemical correlations","publication_identifier":{"issn":["0142-9418"]},"author":[{"last_name":"Scherer","first_name":"Beate","full_name":"Scherer, Beate"},{"last_name":"Kottenstedde","first_name":"Ingo Leonard","full_name":"Kottenstedde, Ingo Leonard"},{"id":"32","first_name":"Wolfgang","last_name":"Bremser","full_name":"Bremser, Wolfgang"},{"full_name":"Matysik, Frank-Michael","last_name":"Matysik","first_name":"Frank-Michael"}],"date_updated":"2022-01-06T06:57:00Z","publication_status":"published","date_created":"2021-10-04T13:18:54Z","type":"journal_article","department":[{"_id":"321"},{"_id":"301"}],"publication":"Polymer Testing","citation":{"mla":"Scherer, Beate, et al. “Analytical Characterization of Polyamide 11 Used in the Context of Selective Laser Sintering: Physico-Chemical Correlations.” <i>Polymer Testing</i>, 106786, 2020, doi:<a href=\"https://doi.org/10.1016/j.polymertesting.2020.106786\">10.1016/j.polymertesting.2020.106786</a>.","bibtex":"@article{Scherer_Kottenstedde_Bremser_Matysik_2020, title={Analytical characterization of polyamide 11 used in the context of selective laser sintering: Physico-chemical correlations}, DOI={<a href=\"https://doi.org/10.1016/j.polymertesting.2020.106786\">10.1016/j.polymertesting.2020.106786</a>}, number={106786}, journal={Polymer Testing}, author={Scherer, Beate and Kottenstedde, Ingo Leonard and Bremser, Wolfgang and Matysik, Frank-Michael}, year={2020} }","ama":"Scherer B, Kottenstedde IL, Bremser W, Matysik F-M. Analytical characterization of polyamide 11 used in the context of selective laser sintering: Physico-chemical correlations. <i>Polymer Testing</i>. Published online 2020. doi:<a href=\"https://doi.org/10.1016/j.polymertesting.2020.106786\">10.1016/j.polymertesting.2020.106786</a>","ieee":"B. Scherer, I. L. Kottenstedde, W. Bremser, and F.-M. Matysik, “Analytical characterization of polyamide 11 used in the context of selective laser sintering: Physico-chemical correlations,” <i>Polymer Testing</i>, Art. no. 106786, 2020, doi: <a href=\"https://doi.org/10.1016/j.polymertesting.2020.106786\">10.1016/j.polymertesting.2020.106786</a>.","apa":"Scherer, B., Kottenstedde, I. L., Bremser, W., &#38; Matysik, F.-M. (2020). Analytical characterization of polyamide 11 used in the context of selective laser sintering: Physico-chemical correlations. <i>Polymer Testing</i>, Article 106786. <a href=\"https://doi.org/10.1016/j.polymertesting.2020.106786\">https://doi.org/10.1016/j.polymertesting.2020.106786</a>","short":"B. Scherer, I.L. Kottenstedde, W. Bremser, F.-M. Matysik, Polymer Testing (2020).","chicago":"Scherer, Beate, Ingo Leonard Kottenstedde, Wolfgang Bremser, and Frank-Michael Matysik. “Analytical Characterization of Polyamide 11 Used in the Context of Selective Laser Sintering: Physico-Chemical Correlations.” <i>Polymer Testing</i>, 2020. <a href=\"https://doi.org/10.1016/j.polymertesting.2020.106786\">https://doi.org/10.1016/j.polymertesting.2020.106786</a>."}},{"user_id":"71692","volume":25,"_id":"19679","status":"public","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"mla":"Ojha, Deepak, and Thomas D. Kühne. “‘On-The-Fly’ Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface.” <i>Molecules</i>, vol. 25, 3939, 2020, doi:<a href=\"https://doi.org/10.3390/molecules25173939\">10.3390/molecules25173939</a>.","ama":"Ojha D, Kühne TD. “On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface. <i>Molecules</i>. 2020;25. doi:<a href=\"https://doi.org/10.3390/molecules25173939\">10.3390/molecules25173939</a>","bibtex":"@article{Ojha_Kühne_2020, title={“On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface}, volume={25}, DOI={<a href=\"https://doi.org/10.3390/molecules25173939\">10.3390/molecules25173939</a>}, number={3939}, journal={Molecules}, author={Ojha, Deepak and Kühne, Thomas D.}, year={2020} }","apa":"Ojha, D., &#38; Kühne, T. D. (2020). “On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface. <i>Molecules</i>, <i>25</i>. <a href=\"https://doi.org/10.3390/molecules25173939\">https://doi.org/10.3390/molecules25173939</a>","ieee":"D. Ojha and T. D. Kühne, “‘On-The-Fly’ Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface,” <i>Molecules</i>, vol. 25, 2020.","chicago":"Ojha, Deepak, and Thomas D. Kühne. “‘On-The-Fly’ Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface.” <i>Molecules</i> 25 (2020). <a href=\"https://doi.org/10.3390/molecules25173939\">https://doi.org/10.3390/molecules25173939</a>.","short":"D. Ojha, T.D. Kühne, Molecules 25 (2020)."},"doi":"10.3390/molecules25173939","article_number":"3939","language":[{"iso":"eng"}],"date_updated":"2022-01-06T06:54:09Z","publication_status":"published","intvolume":"        25","year":"2020","title":"“On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface","author":[{"full_name":"Ojha, Deepak","last_name":"Ojha","first_name":"Deepak"},{"full_name":"Kühne, Thomas D.","last_name":"Kühne","first_name":"Thomas D."}],"publication_identifier":{"issn":["1420-3049"]},"type":"journal_article","department":[{"_id":"304"}],"date_created":"2020-09-25T08:34:34Z","abstract":[{"lang":"eng","text":"<jats:p>In the present work, we provide an electronic structure based method for the “on-the-fly” determination of vibrational sum frequency generation (v-SFG) spectra. The predictive power of this scheme is demonstrated at the air-water interface. While the instantaneous fluctuations in dipole moment are obtained using the maximally localized Wannier functions, the fluctuations in polarizability are approximated to be proportional to the second moment of Wannier functions. The spectrum henceforth obtained captures the signatures of hydrogen bond stretching, bending, as well as low-frequency librational modes.</jats:p>"}],"publication":"Molecules"},{"status":"public","year":"2020","title":"Disordered crystals from first principles II: Transport coefficients","publication_identifier":{"issn":["0003-4916"]},"author":[{"id":"49079","full_name":"Kühne, Thomas","first_name":"Thomas","last_name":"Kühne"},{"id":"53238","full_name":"Heske, Julian Joachim","last_name":"Heske","first_name":"Julian Joachim"},{"full_name":"Prodan, Emil","last_name":"Prodan","first_name":"Emil"}],"date_updated":"2022-01-06T06:54:10Z","intvolume":"       421","page":"168290","language":[{"iso":"eng"}],"_id":"19680","doi":"https://doi.org/10.1016/j.aop.2020.168290","user_id":"71692","volume":421,"publication":"Annals of Physics","citation":{"mla":"Kühne, Thomas, et al. “Disordered Crystals from First Principles II: Transport Coefficients.” <i>Annals of Physics</i>, vol. 421, 2020, p. 168290, doi:<a href=\"https://doi.org/10.1016/j.aop.2020.168290\">https://doi.org/10.1016/j.aop.2020.168290</a>.","ama":"Kühne T, Heske JJ, Prodan E. Disordered crystals from first principles II: Transport coefficients. <i>Annals of Physics</i>. 2020;421:168290. doi:<a href=\"https://doi.org/10.1016/j.aop.2020.168290\">https://doi.org/10.1016/j.aop.2020.168290</a>","bibtex":"@article{Kühne_Heske_Prodan_2020, title={Disordered crystals from first principles II: Transport coefficients}, volume={421}, DOI={<a href=\"https://doi.org/10.1016/j.aop.2020.168290\">https://doi.org/10.1016/j.aop.2020.168290</a>}, journal={Annals of Physics}, author={Kühne, Thomas and Heske, Julian Joachim and Prodan, Emil}, year={2020}, pages={168290} }","apa":"Kühne, T., Heske, J. J., &#38; Prodan, E. (2020). Disordered crystals from first principles II: Transport coefficients. <i>Annals of Physics</i>, <i>421</i>, 168290. <a href=\"https://doi.org/10.1016/j.aop.2020.168290\">https://doi.org/10.1016/j.aop.2020.168290</a>","ieee":"T. Kühne, J. J. Heske, and E. Prodan, “Disordered crystals from first principles II: Transport coefficients,” <i>Annals of Physics</i>, vol. 421, p. 168290, 2020.","short":"T. Kühne, J.J. Heske, E. Prodan, Annals of Physics 421 (2020) 168290.","chicago":"Kühne, Thomas, Julian Joachim Heske, and Emil Prodan. “Disordered Crystals from First Principles II: Transport Coefficients.” <i>Annals of Physics</i> 421 (2020): 168290. <a href=\"https://doi.org/10.1016/j.aop.2020.168290\">https://doi.org/10.1016/j.aop.2020.168290</a>."},"abstract":[{"lang":"eng","text":"This is the second part of a project on the foundations of first-principle calculations of the electron transport in crystals at finite temperatures, aiming at a predictive first-principles platform that combines ab-initio molecular dynamics (AIMD) and a finite-temperature Kubo-formula with dissipation for thermally disordered crystalline phases. The latter are encoded in an ergodic dynamical system (Ω,G,dP), where Ω is the configuration space of the atomic degrees of freedom, G is the space group acting on Ω and dP is the ergodic Gibbs measure relative to the G-action. We first demonstrate how to pass from the continuum Kohn–Sham theory to a discrete atomic-orbitals based formalism without breaking the covariance of the physical observables w.r.t. (Ω,G,dP). Then we show how to implement the Kubo-formula, investigate its self-averaging property and derive an optimal finite-volume approximation for it. We also describe a numerical innovation that made possible AIMD simulations with longer orbits and elaborate on the details of our simulations. Lastly, we present numerical results on the transport coefficients of crystal silicon at different temperatures."}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"date_created":"2020-09-25T08:38:00Z","type":"journal_article","department":[{"_id":"304"}]},{"doi":"10.1080/00268976.2020.1797920","user_id":"71692","_id":"19681","language":[{"iso":"eng"}],"page":"1-6","date_updated":"2022-01-06T06:54:10Z","publication_status":"published","publication_identifier":{"issn":["0026-8976","1362-3028"]},"author":[{"last_name":"Salem","first_name":"M. Alaraby","full_name":"Salem, M. Alaraby"},{"last_name":"Kühne","first_name":"Thomas D.","full_name":"Kühne, Thomas D."}],"year":"2020","title":"Insight from energy decomposition analysis on a hydrogen-bond-mediated mechanism for on-water catalysis","status":"public","department":[{"_id":"304"}],"type":"journal_article","date_created":"2020-09-25T08:40:24Z","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"citation":{"apa":"Salem, M. A., &#38; Kühne, T. D. (2020). Insight from energy decomposition analysis on a hydrogen-bond-mediated mechanism for on-water catalysis. <i>Molecular Physics</i>, 1–6. <a href=\"https://doi.org/10.1080/00268976.2020.1797920\">https://doi.org/10.1080/00268976.2020.1797920</a>","ieee":"M. A. Salem and T. D. Kühne, “Insight from energy decomposition analysis on a hydrogen-bond-mediated mechanism for on-water catalysis,” <i>Molecular Physics</i>, pp. 1–6, 2020.","chicago":"Salem, M. Alaraby, and Thomas D. Kühne. “Insight from Energy Decomposition Analysis on a Hydrogen-Bond-Mediated Mechanism for on-Water Catalysis.” <i>Molecular Physics</i>, 2020, 1–6. <a href=\"https://doi.org/10.1080/00268976.2020.1797920\">https://doi.org/10.1080/00268976.2020.1797920</a>.","short":"M.A. Salem, T.D. Kühne, Molecular Physics (2020) 1–6.","mla":"Salem, M. Alaraby, and Thomas D. Kühne. “Insight from Energy Decomposition Analysis on a Hydrogen-Bond-Mediated Mechanism for on-Water Catalysis.” <i>Molecular Physics</i>, 2020, pp. 1–6, doi:<a href=\"https://doi.org/10.1080/00268976.2020.1797920\">10.1080/00268976.2020.1797920</a>.","ama":"Salem MA, Kühne TD. Insight from energy decomposition analysis on a hydrogen-bond-mediated mechanism for on-water catalysis. <i>Molecular Physics</i>. 2020:1-6. doi:<a href=\"https://doi.org/10.1080/00268976.2020.1797920\">10.1080/00268976.2020.1797920</a>","bibtex":"@article{Salem_Kühne_2020, title={Insight from energy decomposition analysis on a hydrogen-bond-mediated mechanism for on-water catalysis}, DOI={<a href=\"https://doi.org/10.1080/00268976.2020.1797920\">10.1080/00268976.2020.1797920</a>}, journal={Molecular Physics}, author={Salem, M. Alaraby and Kühne, Thomas D.}, year={2020}, pages={1–6} }"},"publication":"Molecular Physics"},{"date_created":"2020-10-01T09:19:55Z","department":[{"_id":"613"}],"keyword":["Chalcopyrite absorber","Scanning tunneling spectroscopy","Electron backscatter diffraction","Density functional theory","Surface dipole"],"type":"journal_article","citation":{"bibtex":"@article{Elizabeth_Conradi_K. Sahoo_Kodalle_A. Kaufmann_Kühne_Mirhosseini_Abou-Ras_Mönig_2020, title={Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films}, volume={200}, DOI={<a href=\"https://doi.org/10.1016/j.actamat.2020.09.028\">https://doi.org/10.1016/j.actamat.2020.09.028</a>}, journal={Acta Materialia}, author={Elizabeth, Amala and Conradi, Hauke and K. Sahoo, Sudhir and Kodalle, Tim and A. Kaufmann, Christian and Kühne, Thomas and Mirhosseini, Hossein and Abou-Ras, Daniel and Mönig, Harry}, year={2020} }","ama":"Elizabeth A, Conradi H, K. Sahoo S, et al. Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films. <i>Acta Materialia</i>. 2020;200. doi:<a href=\"https://doi.org/10.1016/j.actamat.2020.09.028\">https://doi.org/10.1016/j.actamat.2020.09.028</a>","mla":"Elizabeth, Amala, et al. “Correlating Facet Orientation, Defect-Level Density and Dipole Layer Formation at the Surface of Polycrystalline CuInSe2 Thin Films.” <i>Acta Materialia</i>, vol. 200, 2020, doi:<a href=\"https://doi.org/10.1016/j.actamat.2020.09.028\">https://doi.org/10.1016/j.actamat.2020.09.028</a>.","chicago":"Elizabeth, Amala, Hauke Conradi, Sudhir K. Sahoo, Tim Kodalle, Christian A. Kaufmann, Thomas Kühne, Hossein Mirhosseini, Daniel Abou-Ras, and Harry Mönig. “Correlating Facet Orientation, Defect-Level Density and Dipole Layer Formation at the Surface of Polycrystalline CuInSe2 Thin Films.” <i>Acta Materialia</i> 200 (2020). <a href=\"https://doi.org/10.1016/j.actamat.2020.09.028\">https://doi.org/10.1016/j.actamat.2020.09.028</a>.","short":"A. Elizabeth, H. Conradi, S. K. Sahoo, T. Kodalle, C. A. Kaufmann, T. Kühne, H. Mirhosseini, D. Abou-Ras, H. Mönig, Acta Materialia 200 (2020).","ieee":"A. Elizabeth <i>et al.</i>, “Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films,” <i>Acta Materialia</i>, vol. 200, 2020.","apa":"Elizabeth, A., Conradi, H., K. Sahoo, S., Kodalle, T., A. Kaufmann, C., Kühne, T., … Mönig, H. (2020). Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films. <i>Acta Materialia</i>, <i>200</i>. <a href=\"https://doi.org/10.1016/j.actamat.2020.09.028\">https://doi.org/10.1016/j.actamat.2020.09.028</a>"},"publication":"Acta Materialia","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"abstract":[{"lang":"eng","text":"Individual grains of chalcopyrite solar cell absorbers can facet in different crystallographic directions at their surfaces. To gain a deeper understanding of the junction formation in these devices, we correlate variations in the surface facet orientation with the defect electronic properties. We use a combined analytical approach based on scanning tunneling spectroscopy (STS), scanning electron microscopy, and electron back scatter diffraction (EBSD), where we perform these experiments on identical surface areas as small as 2 × 2 µm2 with a lateral resolution well below 50 nm. The topography of the absorber surfaces indicates two main morphological features: micro-faceted, long basalt-like columns and their short nano-faceted terminations. Our STS results reveal that the long columns exhibit spectral signatures typical for the presence of pronounced oxidation-induced surface dipoles in conjunction with an increased density of electronic defect levels. In contrast, the nano-faceted terminations of the basalt-like columns are largely passivated in terms of electronic defect levels within the band gap region. Corresponding crystallographic data based on EBSD experiments show that the surface of the basalt-like columns can be assigned to intrinsically polar facet orientations, while the passivated terminations are assigned to non-polar planes. Ab-initio calculations suggest that the polar surfaces are more prone to oxidation and resulting O-induced defects, in comparison to non-polar planes. Our results emphasize the correlation between morphology, surface facet orientations and surface electronic properties. Furthermore, this work aids in gaining a fundamental understanding of oxidation induced lateral inhomogeneities in view of the p-n junction formation in chalcopyrite thin-film solar cells."}],"language":[{"iso":"eng"}],"_id":"19823","volume":200,"user_id":"71692","doi":"https://doi.org/10.1016/j.actamat.2020.09.028","author":[{"full_name":"Elizabeth, Amala","first_name":"Amala","last_name":"Elizabeth"},{"last_name":"Conradi","first_name":"Hauke","full_name":"Conradi, Hauke"},{"full_name":"K. Sahoo, Sudhir","last_name":"K. Sahoo","first_name":"Sudhir"},{"full_name":"Kodalle, Tim","last_name":"Kodalle","first_name":"Tim"},{"last_name":"A. Kaufmann","first_name":"Christian","full_name":"A. Kaufmann, Christian"},{"id":"49079","full_name":"Kühne, Thomas","last_name":"Kühne","first_name":"Thomas"},{"orcid":"https://orcid.org/0000-0001-6179-1545","last_name":"Mirhosseini","first_name":"Hossein","full_name":"Mirhosseini, Hossein","id":"71051"},{"first_name":"Daniel","last_name":"Abou-Ras","full_name":"Abou-Ras, Daniel"},{"last_name":"Mönig","first_name":"Harry","full_name":"Mönig, Harry"}],"publication_identifier":{"issn":["1359-6454"]},"status":"public","title":"Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films","year":"2020","intvolume":"       200","date_updated":"2022-01-06T06:54:13Z"},{"doi":"10.1021/acsaem.0c01740","language":[{"iso":"eng"}],"intvolume":"         3","date_updated":"2022-01-06T06:54:50Z","author":[{"first_name":"Sudhir K.","last_name":"Sahoo","full_name":"Sahoo, Sudhir K."},{"full_name":"Heske, Julian Joachim","first_name":"Julian Joachim","last_name":"Heske","id":"53238"},{"full_name":"Antonietti, Markus","last_name":"Antonietti","first_name":"Markus"},{"full_name":"Qin, Qing","first_name":"Qing","last_name":"Qin"},{"full_name":"Oschatz, Martin","last_name":"Oschatz","first_name":"Martin"},{"id":"49079","first_name":"Thomas","last_name":"Kühne","full_name":"Kühne, Thomas"}],"year":"2020","title":"Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon","department":[{"_id":"304"}],"type":"journal_article","date_created":"2021-02-16T10:49:02Z","abstract":[{"text":"The electrochemical nitrogen reduction reaction (NRR) to ammonia (NH3) is a promising alternative route for an NH3 synthesis at ambient conditions to the conventional high temperature and pressure Haber--Bosch process without the need for hydrogen gas. Single metal ions or atoms are attractive candidates for the catalytic activation of non-reactive nitrogen (N2), and for future targeted improvement of NRR catalysts, it is of utmost importance to get detailed insights into structure-performance relationships and mechanisms of N2 activation in such structures. Here, we report density functional theory studies on the NRR catalyzed by single Au and Fe atoms supported in graphitic C2N materials. Our results show that the metal atoms present in the structure of C2N are the reactive sites, which catalyze the aforesaid reaction by strong adsorption and activation of N2. We further demonstrate that a lower onset electrode potential is required for Fe--C2N than for Au--C2N. Thus, Fe--C2N is theoretically predicted to be a potentially better NRR catalyst at ambient conditions than Au--C2N owing to the larger adsorption energy of N2 molecules. Furthermore, we have experimentally shown that single sites of Au and Fe supported on nitrogen-doped porous carbon are indeed active NRR catalysts. However, in contrast to our theoretical results, the Au-based catalyst performed slightly better with a Faradaic efficiency (FE) of 10.1{\\%} than the Fe-based catalyst with an FE of 8.4{\\%} at −0.2 V vs. RHE. The DFT calculations suggest that this difference is due to the competitive hydrogen evolution reaction and higher desorption energy of ammonia.","lang":"eng"}],"issue":"10","publication":"ACS Applied Energy Materials","volume":3,"user_id":"71692","_id":"21239","publisher":"American Chemical Society","page":"10061-10069","status":"public","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"ieee":"S. K. Sahoo, J. J. Heske, M. Antonietti, Q. Qin, M. Oschatz, and T. Kühne, “Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon,” <i>ACS Applied Energy Materials</i>, vol. 3, no. 10, pp. 10061–10069, 2020.","mla":"Sahoo, Sudhir K., et al. “Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon.” <i>ACS Applied Energy Materials</i>, vol. 3, no. 10, American Chemical Society, 2020, pp. 10061–69, doi:<a href=\"https://doi.org/10.1021/acsaem.0c01740\">10.1021/acsaem.0c01740</a>.","apa":"Sahoo, S. K., Heske, J. J., Antonietti, M., Qin, Q., Oschatz, M., &#38; Kühne, T. (2020). Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon. <i>ACS Applied Energy Materials</i>, <i>3</i>(10), 10061–10069. <a href=\"https://doi.org/10.1021/acsaem.0c01740\">https://doi.org/10.1021/acsaem.0c01740</a>","bibtex":"@article{Sahoo_Heske_Antonietti_Qin_Oschatz_Kühne_2020, title={Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon}, volume={3}, DOI={<a href=\"https://doi.org/10.1021/acsaem.0c01740\">10.1021/acsaem.0c01740</a>}, number={10}, journal={ACS Applied Energy Materials}, publisher={American Chemical Society}, author={Sahoo, Sudhir K. and Heske, Julian Joachim and Antonietti, Markus and Qin, Qing and Oschatz, Martin and Kühne, Thomas}, year={2020}, pages={10061–10069} }","chicago":"Sahoo, Sudhir K., Julian Joachim Heske, Markus Antonietti, Qing Qin, Martin Oschatz, and Thomas Kühne. “Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon.” <i>ACS Applied Energy Materials</i> 3, no. 10 (2020): 10061–69. <a href=\"https://doi.org/10.1021/acsaem.0c01740\">https://doi.org/10.1021/acsaem.0c01740</a>.","ama":"Sahoo SK, Heske JJ, Antonietti M, Qin Q, Oschatz M, Kühne T. Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon. <i>ACS Applied Energy Materials</i>. 2020;3(10):10061-10069. doi:<a href=\"https://doi.org/10.1021/acsaem.0c01740\">10.1021/acsaem.0c01740</a>","short":"S.K. Sahoo, J.J. Heske, M. Antonietti, Q. Qin, M. Oschatz, T. Kühne, ACS Applied Energy Materials 3 (2020) 10061–10069."}},{"page":"5211-5221","_id":"17375","publisher":"The Royal Society of Chemistry","language":[{"iso":"eng"}],"doi":"10.1039/C9TC06837F","user_id":"71692","volume":8,"status":"public","title":"Modulation of nearly free electron states in hydroxyl-functionalized MXenes: a first-principles study","year":"2020","author":[{"last_name":"Zhou","first_name":"Jiaqi","full_name":"Zhou, Jiaqi"},{"full_name":"Khazaei, Mohammad","first_name":"Mohammad","last_name":"Khazaei"},{"first_name":"Ahmad","last_name":"Ranjbar","full_name":"Ranjbar, Ahmad"},{"last_name":"Wang","first_name":"Vei","full_name":"Wang, Vei"},{"full_name":"Kühne, Thomas D.","last_name":"Kühne","first_name":"Thomas D."},{"full_name":"Ohno, Kaoru","first_name":"Kaoru","last_name":"Ohno"},{"first_name":"Yoshiyuki","last_name":"Kawazoe","full_name":"Kawazoe, Yoshiyuki"},{"full_name":"Liang, Yunye","first_name":"Yunye","last_name":"Liang"}],"date_updated":"2022-01-06T06:53:10Z","intvolume":"         8","date_created":"2020-07-14T09:12:35Z","type":"journal_article","department":[{"_id":"304"}],"publication":"J. 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Khaliullin, Rustam  and Antonietti,  Markus  and Kühne, Thomas}, year={2020} }","short":"S. Kumar Sahoo, J.J. Heske, S. Azadi, Z. Zhang,  Nadezda  V  Tarakina, M. Oschatz, R. Z. Khaliullin,  Markus  Antonietti, T. Kühne, Scientific Reports 10 (2020).","ama":"Kumar Sahoo S, Heske JJ, Azadi S, et al. On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials. <i>Scientific Reports</i>. 2020;10(1). doi:<a href=\"https://doi.org/10.1038/s41598-020-62638-z\">10.1038/s41598-020-62638-z</a>","chicago":"Kumar Sahoo, Sudhir , Julian Joachim Heske, Sam Azadi, Zhenzhe  Zhang,  Nadezda  V  Tarakina, Martin  Oschatz, Rustam  Z. Khaliullin,  Markus  Antonietti, and Thomas Kühne. “On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials.” <i>Scientific Reports</i> 10, no. 1 (2020). <a href=\"https://doi.org/10.1038/s41598-020-62638-z\">https://doi.org/10.1038/s41598-020-62638-z</a>.","ieee":"S. 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Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation. <i>Science Advances</i>, <i>6</i>(17). <a href=\"https://doi.org/10.1126/sciadv.aay7074\">https://doi.org/10.1126/sciadv.aay7074</a>","ieee":"H. Elgabarty <i>et al.</i>, “Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation,” <i>Science Advances</i>, vol. 6, no. 17, 2020.","short":"H. Elgabarty, T. Kampfrath, D.J. Bonthuis, V. Balos, N.K. Kaliannan, P. Loche, R.R. Netz, M. Wolf, T.D. K{\\, M. Sajadi, Science Advances 6 (2020).","chicago":"Elgabarty, Hossam, Tobias Kampfrath, Douwe Jan Bonthuis, Vasileios Balos, Naveen Kumar Kaliannan, Philip Loche, Roland R. Netz, Martin Wolf, Thomas D. 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Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation. <i>Science Advances</i>. 2020;6(17). doi:<a href=\"https://doi.org/10.1126/sciadv.aay7074\">10.1126/sciadv.aay7074</a>","bibtex":"@article{Elgabarty_Kampfrath_Bonthuis_Balos_Kaliannan_Loche_Netz_Wolf_K{\\_Sajadi_2020, title={Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation}, volume={6}, DOI={<a href=\"https://doi.org/10.1126/sciadv.aay7074\">10.1126/sciadv.aay7074</a>}, number={17}, journal={Science Advances}, publisher={American Association for the Advancement of Science}, author={Elgabarty, Hossam and Kampfrath, Tobias and Bonthuis, Douwe Jan and Balos, Vasileios and Kaliannan, Naveen Kumar and Loche, Philip and Netz, Roland R. and Wolf, Martin and K{\\, Thomas D. and Sajadi, Mohsen}, year={2020} }"},"issue":"17","publication":"Science Advances","volume":6,"doi":"10.1126/sciadv.aay7074","user_id":"71692","publisher":"American Association for the Advancement of Science","_id":"17381","language":[{"iso":"eng"}],"intvolume":"         6","date_updated":"2022-01-06T06:53:10Z","author":[{"last_name":"Elgabarty","first_name":"Hossam","full_name":"Elgabarty, Hossam"},{"full_name":"Kampfrath, Tobias","first_name":"Tobias","last_name":"Kampfrath"},{"full_name":"Bonthuis, Douwe Jan","first_name":"Douwe Jan","last_name":"Bonthuis"},{"first_name":"Vasileios","last_name":"Balos","full_name":"Balos, Vasileios"},{"last_name":"Kaliannan","first_name":"Naveen Kumar","full_name":"Kaliannan, Naveen Kumar"},{"first_name":"Philip","last_name":"Loche","full_name":"Loche, Philip"},{"first_name":"Roland R.","last_name":"Netz","full_name":"Netz, Roland R."},{"first_name":"Martin","last_name":"Wolf","full_name":"Wolf, Martin"},{"full_name":"K{\\, Thomas D.","last_name":"K{\\","first_name":"Thomas D."},{"first_name":"Mohsen","last_name":"Sajadi","full_name":"Sajadi, Mohsen"}],"year":"2020","title":"Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation","status":"public"}]