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J., Kühne, T., Fuchs, H., Antonietti, M., &#38; Mönig, H. (2022). Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks. <i>ACS Nano</i>, <i>16</i>(9), 14284–14296. <a href=\"https://doi.org/10.1021/acsnano.2c04439\">https://doi.org/10.1021/acsnano.2c04439</a>","short":"B. Schulze Lammers, N. López-Salas, J. Stein Siena, H. Mirhosseini, D. Yesilpinar, J.J. Heske, T. Kühne, H. Fuchs, M. Antonietti, H. 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Schulze Lammers <i>et al.</i>, “Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks,” <i>ACS Nano</i>, vol. 16, no. 9, pp. 14284–14296, 2022, doi: <a href=\"https://doi.org/10.1021/acsnano.2c04439\">10.1021/acsnano.2c04439</a>.","ama":"Schulze Lammers B, López-Salas N, Stein Siena J, et al. Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks. <i>ACS Nano</i>. 2022;16(9):14284-14296. doi:<a href=\"https://doi.org/10.1021/acsnano.2c04439\">10.1021/acsnano.2c04439</a>"},"intvolume":"        16","page":"14284-14296","_id":"33676","user_id":"71051","department":[{"_id":"613"}],"type":"journal_article","status":"public"},{"year":"2022","citation":{"apa":"Lepre, E., Heske, J. J., Nowakowski, M., Scoppola, E., Zizak, I., Heil, T., Kühne, T., Antonietti, M., López-Salas, N., &#38; Albero, J. (2022). Ni-based electrocatalysts for unconventional CO2 reduction reaction to formic acid. <i>Nano Energy</i>, <i>97</i>, Article 107191. <a href=\"https://doi.org/10.1016/j.nanoen.2022.107191\">https://doi.org/10.1016/j.nanoen.2022.107191</a>","mla":"Lepre, Enrico, et al. “Ni-Based Electrocatalysts for Unconventional CO2 Reduction Reaction to Formic Acid.” <i>Nano Energy</i>, vol. 97, 107191, Elsevier BV, 2022, doi:<a href=\"https://doi.org/10.1016/j.nanoen.2022.107191\">10.1016/j.nanoen.2022.107191</a>.","bibtex":"@article{Lepre_Heske_Nowakowski_Scoppola_Zizak_Heil_Kühne_Antonietti_López-Salas_Albero_2022, title={Ni-based electrocatalysts for unconventional CO2 reduction reaction to formic acid}, volume={97}, DOI={<a href=\"https://doi.org/10.1016/j.nanoen.2022.107191\">10.1016/j.nanoen.2022.107191</a>}, number={107191}, journal={Nano Energy}, publisher={Elsevier BV}, author={Lepre, Enrico and Heske, Julian Joachim and Nowakowski, Michal and Scoppola, Ernesto and Zizak, Ivo and Heil, Tobias and Kühne, Thomas and Antonietti, Markus and López-Salas, Nieves and Albero, Josep}, year={2022} }","short":"E. Lepre, J.J. Heske, M. Nowakowski, E. Scoppola, I. Zizak, T. Heil, T. Kühne, M. Antonietti, N. López-Salas, J. Albero, Nano Energy 97 (2022).","ieee":"E. Lepre <i>et al.</i>, “Ni-based electrocatalysts for unconventional CO2 reduction reaction to formic acid,” <i>Nano Energy</i>, vol. 97, Art. no. 107191, 2022, doi: <a href=\"https://doi.org/10.1016/j.nanoen.2022.107191\">10.1016/j.nanoen.2022.107191</a>.","chicago":"Lepre, Enrico, Julian Joachim Heske, Michal Nowakowski, Ernesto Scoppola, Ivo Zizak, Tobias Heil, Thomas Kühne, Markus Antonietti, Nieves López-Salas, and Josep Albero. “Ni-Based Electrocatalysts for Unconventional CO2 Reduction Reaction to Formic Acid.” <i>Nano Energy</i> 97 (2022). <a href=\"https://doi.org/10.1016/j.nanoen.2022.107191\">https://doi.org/10.1016/j.nanoen.2022.107191</a>.","ama":"Lepre E, Heske JJ, Nowakowski M, et al. Ni-based electrocatalysts for unconventional CO2 reduction reaction to formic acid. <i>Nano Energy</i>. 2022;97. doi:<a href=\"https://doi.org/10.1016/j.nanoen.2022.107191\">10.1016/j.nanoen.2022.107191</a>"},"intvolume":"        97","publication_status":"published","publication_identifier":{"issn":["2211-2855"]},"title":"Ni-based electrocatalysts for unconventional CO2 reduction reaction to formic acid","doi":"10.1016/j.nanoen.2022.107191","publisher":"Elsevier BV","date_updated":"2022-10-11T08:16:47Z","author":[{"first_name":"Enrico","last_name":"Lepre","full_name":"Lepre, Enrico"},{"first_name":"Julian Joachim","id":"53238","full_name":"Heske, Julian Joachim","last_name":"Heske"},{"first_name":"Michal","last_name":"Nowakowski","full_name":"Nowakowski, Michal"},{"last_name":"Scoppola","full_name":"Scoppola, Ernesto","first_name":"Ernesto"},{"full_name":"Zizak, Ivo","last_name":"Zizak","first_name":"Ivo"},{"last_name":"Heil","full_name":"Heil, Tobias","first_name":"Tobias"},{"first_name":"Thomas","last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas"},{"first_name":"Markus","last_name":"Antonietti","full_name":"Antonietti, Markus"},{"first_name":"Nieves","full_name":"López-Salas, Nieves","last_name":"López-Salas"},{"last_name":"Albero","full_name":"Albero, Josep","first_name":"Josep"}],"date_created":"2022-10-11T08:16:30Z","volume":97,"status":"public","type":"journal_article","publication":"Nano Energy","article_number":"107191","keyword":["Electrical and Electronic Engineering","General Materials Science","Renewable Energy","Sustainability and the Environment"],"language":[{"iso":"eng"}],"_id":"33683","user_id":"71051","department":[{"_id":"613"}]},{"publication_identifier":{"issn":["0935-9648","1521-4095"]},"publication_status":"published","intvolume":"        34","citation":{"ama":"Odziomek M, Giusto P, Kossmann J, et al. “Red Carbon”: A Rediscovered Covalent Crystalline Semiconductor. <i>Advanced Materials</i>. 2022;34(40). doi:<a href=\"https://doi.org/10.1002/adma.202206405\">10.1002/adma.202206405</a>","chicago":"Odziomek, Mateusz, Paolo Giusto, Janina Kossmann, Nadezda V. 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Odziomek, P. Giusto, J. Kossmann, N.V. Tarakina, J.J. Heske, S.M. Rivadeneira, W. Keil, C. Schmidt, S. Mazzanti, O. Savateev, L. Perdigón‐Toro, D. Neher, T. Kühne, M. Antonietti, N. López‐Salas, Advanced Materials 34 (2022)."},"date_updated":"2025-10-15T15:08:17Z","volume":34,"author":[{"full_name":"Odziomek, Mateusz","last_name":"Odziomek","first_name":"Mateusz"},{"full_name":"Giusto, Paolo","last_name":"Giusto","first_name":"Paolo"},{"last_name":"Kossmann","full_name":"Kossmann, Janina","first_name":"Janina"},{"first_name":"Nadezda V.","full_name":"Tarakina, Nadezda V.","last_name":"Tarakina"},{"first_name":"Julian Joachim","last_name":"Heske","full_name":"Heske, Julian Joachim","id":"53238"},{"full_name":"Rivadeneira, Salvador M.","last_name":"Rivadeneira","first_name":"Salvador M."},{"first_name":"Waldemar","full_name":"Keil, Waldemar","last_name":"Keil"},{"first_name":"Claudia","full_name":"Schmidt, Claudia","id":"466","orcid":"0000-0003-3179-9997","last_name":"Schmidt"},{"first_name":"Stefano","full_name":"Mazzanti, Stefano","last_name":"Mazzanti"},{"full_name":"Savateev, Oleksandr","last_name":"Savateev","first_name":"Oleksandr"},{"first_name":"Lorena","last_name":"Perdigón‐Toro","full_name":"Perdigón‐Toro, Lorena"},{"last_name":"Neher","full_name":"Neher, Dieter","first_name":"Dieter"},{"id":"49079","full_name":"Kühne, Thomas","last_name":"Kühne","first_name":"Thomas"},{"first_name":"Markus","last_name":"Antonietti","full_name":"Antonietti, Markus"},{"last_name":"López‐Salas","full_name":"López‐Salas, Nieves","first_name":"Nieves"}],"doi":"10.1002/adma.202206405","type":"journal_article","status":"public","_id":"33687","department":[{"_id":"613"},{"_id":"315"}],"user_id":"466","article_number":"2206405","quality_controlled":"1","issue":"40","year":"2022","publisher":"Wiley","date_created":"2022-10-11T08:19:29Z","title":"“Red Carbon”: A Rediscovered Covalent Crystalline Semiconductor","publication":"Advanced Materials","keyword":["Mechanical Engineering","Mechanics of Materials","General Materials Science"],"language":[{"iso":"eng"}]},{"publication_identifier":{"issn":["0008-6223"]},"year":"2021","page":"497-505","intvolume":"       172","citation":{"ieee":"J. Kossmann <i>et al.</i>, “Guanine condensates as covalent materials and the concept of cryptopores,” <i>Carbon</i>, vol. 172, pp. 497–505, 2021.","chicago":"Kossmann, Janina, Diana Piankova, Nadezda V. Tarakina, Julian Joachim Heske, Thomas Kühne, Johannes Schmidt, Markus Antonietti, and Nieves López-Salas. “Guanine Condensates as Covalent Materials and the Concept of Cryptopores.” <i>Carbon</i> 172 (2021): 497–505. <a href=\"https://doi.org/10.1016/j.carbon.2020.10.047\">https://doi.org/10.1016/j.carbon.2020.10.047</a>.","ama":"Kossmann J, Piankova D, V. Tarakina N, et al. Guanine condensates as covalent materials and the concept of cryptopores. <i>Carbon</i>. 2021;172:497-505. doi:<a href=\"https://doi.org/10.1016/j.carbon.2020.10.047\">https://doi.org/10.1016/j.carbon.2020.10.047</a>","short":"J. Kossmann, D. Piankova, N. V. Tarakina, J.J. Heske, T. Kühne, J. Schmidt, M. Antonietti, N. López-Salas, Carbon 172 (2021) 497–505.","bibtex":"@article{Kossmann_Piankova_V. Tarakina_Heske_Kühne_Schmidt_Antonietti_López-Salas_2021, title={Guanine condensates as covalent materials and the concept of cryptopores}, volume={172}, DOI={<a href=\"https://doi.org/10.1016/j.carbon.2020.10.047\">https://doi.org/10.1016/j.carbon.2020.10.047</a>}, journal={Carbon}, author={Kossmann, Janina and Piankova, Diana and V. Tarakina, Nadezda and Heske, Julian Joachim and Kühne, Thomas and Schmidt, Johannes and Antonietti, Markus and López-Salas, Nieves}, year={2021}, pages={497–505} }","mla":"Kossmann, Janina, et al. “Guanine Condensates as Covalent Materials and the Concept of Cryptopores.” <i>Carbon</i>, vol. 172, 2021, pp. 497–505, doi:<a href=\"https://doi.org/10.1016/j.carbon.2020.10.047\">https://doi.org/10.1016/j.carbon.2020.10.047</a>.","apa":"Kossmann, J., Piankova, D., V. Tarakina, N., Heske, J. J., Kühne, T., Schmidt, J., … López-Salas, N. (2021). Guanine condensates as covalent materials and the concept of cryptopores. <i>Carbon</i>, <i>172</i>, 497–505. <a href=\"https://doi.org/10.1016/j.carbon.2020.10.047\">https://doi.org/10.1016/j.carbon.2020.10.047</a>"},"date_updated":"2022-01-06T06:54:49Z","volume":172,"date_created":"2021-02-11T15:00:58Z","author":[{"last_name":"Kossmann","full_name":"Kossmann, Janina","first_name":"Janina"},{"last_name":"Piankova","full_name":"Piankova, Diana","first_name":"Diana"},{"full_name":"V. Tarakina, Nadezda","last_name":"V. Tarakina","first_name":"Nadezda"},{"first_name":"Julian Joachim","id":"53238","full_name":"Heske, Julian Joachim","last_name":"Heske"},{"last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas","first_name":"Thomas"},{"first_name":"Johannes","last_name":"Schmidt","full_name":"Schmidt, Johannes"},{"last_name":"Antonietti","full_name":"Antonietti, Markus","first_name":"Markus"},{"full_name":"López-Salas, Nieves","last_name":"López-Salas","first_name":"Nieves"}],"title":"Guanine condensates as covalent materials and the concept of cryptopores","doi":"https://doi.org/10.1016/j.carbon.2020.10.047","publication":"Carbon","type":"journal_article","abstract":[{"lang":"eng","text":"Simple thermal treatment of guanine at temperatures ranging from 600 to 700 °C leads to C1N1 condensates with unprecedented CO2/N2 selectivity when compared to other carbonaceous solid sorbents. Increasing the surface area of the CN condensates in the presence of ZnCl2 salt melts enhances the amount of CO2 adsorbed while preserving the high selectivity values and C1N1 structure. Results indicate that these new materials show a sorption mechanism a step closer to that of natural CO2 caption proteins and based on metal free structural cryptopores."}],"status":"public","_id":"21207","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"department":[{"_id":"613"}],"user_id":"71692","keyword":["CN","Cryptopores","Carbon dioxide capture"],"language":[{"iso":"eng"}]},{"keyword":["General Materials Science","Renewable Energy","Sustainability and the Environment","General Chemistry"],"language":[{"iso":"eng"}],"publication":"Journal of Materials Chemistry A","abstract":[{"text":"<jats:p>The origin of strong interactions between water molecules and porous C<jats:sub>2</jats:sub>N surfaces is investigated by using a combination of model materials, volumetric physisorption measurements, solid-state NMR spectroscopy, and DFT calculations.</jats:p>","lang":"eng"}],"publisher":"Royal Society of Chemistry (RSC)","date_created":"2022-10-10T08:08:53Z","title":"When water becomes an integral part of carbon – combining theory and experiment to understand the zeolite-like water adsorption properties of porous C<sub>2</sub>N materials","issue":"39","year":"2021","_id":"33643","department":[{"_id":"613"}],"user_id":"71051","type":"journal_article","status":"public","date_updated":"2022-10-10T08:09:44Z","volume":9,"author":[{"last_name":"Heske","id":"53238","full_name":"Heske, Julian Joachim","first_name":"Julian Joachim"},{"first_name":"Ralf","full_name":"Walczak, Ralf","last_name":"Walczak"},{"full_name":"Epping, Jan D.","last_name":"Epping","first_name":"Jan D."},{"full_name":"Youk, Sol","last_name":"Youk","first_name":"Sol"},{"first_name":"Sudhir K.","full_name":"Sahoo, Sudhir K.","last_name":"Sahoo"},{"first_name":"Markus","last_name":"Antonietti","full_name":"Antonietti, Markus"},{"first_name":"Thomas","last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas"},{"last_name":"Oschatz","full_name":"Oschatz, Martin","first_name":"Martin"}],"doi":"10.1039/d1ta05122a","publication_identifier":{"issn":["2050-7488","2050-7496"]},"publication_status":"published","intvolume":"         9","page":"22563-22572","citation":{"ama":"Heske JJ, Walczak R, Epping JD, et al. When water becomes an integral part of carbon – combining theory and experiment to understand the zeolite-like water adsorption properties of porous C<sub>2</sub>N materials. <i>Journal of Materials Chemistry A</i>. 2021;9(39):22563-22572. doi:<a href=\"https://doi.org/10.1039/d1ta05122a\">10.1039/d1ta05122a</a>","chicago":"Heske, Julian Joachim, Ralf Walczak, Jan D. Epping, Sol Youk, Sudhir K. Sahoo, Markus Antonietti, Thomas Kühne, and Martin Oschatz. “When Water Becomes an Integral Part of Carbon – Combining Theory and Experiment to Understand the Zeolite-like Water Adsorption Properties of Porous C<sub>2</sub>N Materials.” <i>Journal of Materials Chemistry A</i> 9, no. 39 (2021): 22563–72. <a href=\"https://doi.org/10.1039/d1ta05122a\">https://doi.org/10.1039/d1ta05122a</a>.","ieee":"J. J. Heske <i>et al.</i>, “When water becomes an integral part of carbon – combining theory and experiment to understand the zeolite-like water adsorption properties of porous C<sub>2</sub>N materials,” <i>Journal of Materials Chemistry A</i>, vol. 9, no. 39, pp. 22563–22572, 2021, doi: <a href=\"https://doi.org/10.1039/d1ta05122a\">10.1039/d1ta05122a</a>.","mla":"Heske, Julian Joachim, et al. “When Water Becomes an Integral Part of Carbon – Combining Theory and Experiment to Understand the Zeolite-like Water Adsorption Properties of Porous C<sub>2</sub>N Materials.” <i>Journal of Materials Chemistry A</i>, vol. 9, no. 39, Royal Society of Chemistry (RSC), 2021, pp. 22563–72, doi:<a href=\"https://doi.org/10.1039/d1ta05122a\">10.1039/d1ta05122a</a>.","bibtex":"@article{Heske_Walczak_Epping_Youk_Sahoo_Antonietti_Kühne_Oschatz_2021, title={When water becomes an integral part of carbon – combining theory and experiment to understand the zeolite-like water adsorption properties of porous C<sub>2</sub>N materials}, volume={9}, DOI={<a href=\"https://doi.org/10.1039/d1ta05122a\">10.1039/d1ta05122a</a>}, number={39}, journal={Journal of Materials Chemistry A}, publisher={Royal Society of Chemistry (RSC)}, author={Heske, Julian Joachim and Walczak, Ralf and Epping, Jan D. and Youk, Sol and Sahoo, Sudhir K. and Antonietti, Markus and Kühne, Thomas and Oschatz, Martin}, year={2021}, pages={22563–22572} }","short":"J.J. Heske, R. Walczak, J.D. Epping, S. Youk, S.K. Sahoo, M. Antonietti, T. Kühne, M. Oschatz, Journal of Materials Chemistry A 9 (2021) 22563–22572.","apa":"Heske, J. J., Walczak, R., Epping, J. D., Youk, S., Sahoo, S. K., Antonietti, M., Kühne, T., &#38; Oschatz, M. (2021). When water becomes an integral part of carbon – combining theory and experiment to understand the zeolite-like water adsorption properties of porous C<sub>2</sub>N materials. <i>Journal of Materials Chemistry A</i>, <i>9</i>(39), 22563–22572. <a href=\"https://doi.org/10.1039/d1ta05122a\">https://doi.org/10.1039/d1ta05122a</a>"}},{"publication":"The Journal of Physical Chemistry C","language":[{"iso":"eng"}],"keyword":["Surfaces","Coatings and Films","Physical and Theoretical Chemistry","General Energy","Electronic","Optical and Magnetic Materials"],"issue":"25","year":"2021","date_created":"2022-10-10T08:17:26Z","publisher":"American Chemical Society (ACS)","title":"Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials","type":"journal_article","status":"public","department":[{"_id":"613"}],"user_id":"71051","_id":"33651","publication_identifier":{"issn":["1932-7447","1932-7455"]},"publication_status":"published","intvolume":"       125","page":"13749-13758","citation":{"ama":"Sahoo SK, Teixeira IF, Naik A, et al. Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials. <i>The Journal of Physical Chemistry C</i>. 2021;125(25):13749-13758. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.1c03947\">10.1021/acs.jpcc.1c03947</a>","chicago":"Sahoo, Sudhir K., Ivo F. Teixeira, Aakash Naik, Julian Joachim Heske, Daniel Cruz, Markus Antonietti, Aleksandr Savateev, and Thomas Kühne. “Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(Heptazine Imide) 2D Materials.” <i>The Journal of Physical Chemistry C</i> 125, no. 25 (2021): 13749–58. <a href=\"https://doi.org/10.1021/acs.jpcc.1c03947\">https://doi.org/10.1021/acs.jpcc.1c03947</a>.","ieee":"S. K. Sahoo <i>et al.</i>, “Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials,” <i>The Journal of Physical Chemistry C</i>, vol. 125, no. 25, pp. 13749–13758, 2021, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.1c03947\">10.1021/acs.jpcc.1c03947</a>.","bibtex":"@article{Sahoo_Teixeira_Naik_Heske_Cruz_Antonietti_Savateev_Kühne_2021, title={Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials}, volume={125}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.1c03947\">10.1021/acs.jpcc.1c03947</a>}, number={25}, journal={The Journal of Physical Chemistry C}, publisher={American Chemical Society (ACS)}, author={Sahoo, Sudhir K. and Teixeira, Ivo F. and Naik, Aakash and Heske, Julian Joachim and Cruz, Daniel and Antonietti, Markus and Savateev, Aleksandr and Kühne, Thomas}, year={2021}, pages={13749–13758} }","mla":"Sahoo, Sudhir K., et al. “Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(Heptazine Imide) 2D Materials.” <i>The Journal of Physical Chemistry C</i>, vol. 125, no. 25, American Chemical Society (ACS), 2021, pp. 13749–58, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.1c03947\">10.1021/acs.jpcc.1c03947</a>.","short":"S.K. Sahoo, I.F. Teixeira, A. Naik, J.J. Heske, D. Cruz, M. Antonietti, A. Savateev, T. Kühne, The Journal of Physical Chemistry C 125 (2021) 13749–13758.","apa":"Sahoo, S. K., Teixeira, I. F., Naik, A., Heske, J. J., Cruz, D., Antonietti, M., Savateev, A., &#38; Kühne, T. (2021). Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials. <i>The Journal of Physical Chemistry C</i>, <i>125</i>(25), 13749–13758. <a href=\"https://doi.org/10.1021/acs.jpcc.1c03947\">https://doi.org/10.1021/acs.jpcc.1c03947</a>"},"volume":125,"author":[{"last_name":"Sahoo","full_name":"Sahoo, Sudhir K.","first_name":"Sudhir K."},{"first_name":"Ivo F.","last_name":"Teixeira","full_name":"Teixeira, Ivo F."},{"first_name":"Aakash","full_name":"Naik, Aakash","last_name":"Naik"},{"first_name":"Julian Joachim","last_name":"Heske","id":"53238","full_name":"Heske, Julian Joachim"},{"full_name":"Cruz, Daniel","last_name":"Cruz","first_name":"Daniel"},{"first_name":"Markus","full_name":"Antonietti, Markus","last_name":"Antonietti"},{"full_name":"Savateev, Aleksandr","last_name":"Savateev","first_name":"Aleksandr"},{"first_name":"Thomas","full_name":"Kühne, Thomas","id":"49079","last_name":"Kühne"}],"date_updated":"2022-10-10T08:18:22Z","doi":"10.1021/acs.jpcc.1c03947"},{"type":"journal_article","publication":"Annals of Physics","status":"public","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."}],"user_id":"71692","department":[{"_id":"304"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"19680","language":[{"iso":"eng"}],"publication_identifier":{"issn":["0003-4916"]},"citation":{"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>","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>.","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} }","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>.","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.","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>"},"intvolume":"       421","page":"168290","year":"2020","date_created":"2020-09-25T08:38:00Z","author":[{"first_name":"Thomas","full_name":"Kühne, Thomas","id":"49079","last_name":"Kühne"},{"full_name":"Heske, Julian Joachim","id":"53238","last_name":"Heske","first_name":"Julian Joachim"},{"first_name":"Emil","full_name":"Prodan, Emil","last_name":"Prodan"}],"volume":421,"date_updated":"2022-01-06T06:54:10Z","doi":"https://doi.org/10.1016/j.aop.2020.168290","title":"Disordered crystals from first principles II: Transport coefficients"},{"publication":"ACS Applied Energy Materials","type":"journal_article","status":"public","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"}],"department":[{"_id":"304"}],"user_id":"71692","_id":"21239","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"language":[{"iso":"eng"}],"issue":"10","intvolume":"         3","page":"10061-10069","citation":{"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>.","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} }","short":"S.K. Sahoo, J.J. Heske, M. Antonietti, Q. Qin, M. Oschatz, T. Kühne, ACS Applied Energy Materials 3 (2020) 10061–10069.","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>","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>.","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.","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>"},"year":"2020","volume":3,"date_created":"2021-02-16T10:49:02Z","author":[{"last_name":"Sahoo","full_name":"Sahoo, Sudhir K.","first_name":"Sudhir K."},{"last_name":"Heske","id":"53238","full_name":"Heske, Julian Joachim","first_name":"Julian Joachim"},{"last_name":"Antonietti","full_name":"Antonietti, Markus","first_name":"Markus"},{"full_name":"Qin, Qing","last_name":"Qin","first_name":"Qing"},{"last_name":"Oschatz","full_name":"Oschatz, Martin","first_name":"Martin"},{"id":"49079","full_name":"Kühne, Thomas","last_name":"Kühne","first_name":"Thomas"}],"publisher":"American Chemical Society","date_updated":"2022-01-06T06:54:50Z","doi":"10.1021/acsaem.0c01740","title":"Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon"},{"type":"journal_article","publication":"Scientific Reports","status":"public","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"17379","user_id":"71692","department":[{"_id":"304"}],"language":[{"iso":"eng"}],"publication_status":"published","issue":"1","year":"2020","citation":{"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>","ieee":"S. Kumar Sahoo <i>et al.</i>, “On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials,” <i>Scientific Reports</i>, vol. 10, no. 1, 2020.","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>.","mla":"Kumar Sahoo, Sudhir, et al. “On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials.” <i>Scientific Reports</i>, vol. 10, no. 1, 2020, doi:<a href=\"https://doi.org/10.1038/s41598-020-62638-z\">10.1038/s41598-020-62638-z</a>.","bibtex":"@article{Kumar Sahoo_Heske_Azadi_Zhang_V  Tarakina_Oschatz_Z. Khaliullin_Antonietti_Kühne_2020, title={On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials}, volume={10}, DOI={<a href=\"https://doi.org/10.1038/s41598-020-62638-z\">10.1038/s41598-020-62638-z</a>}, number={1}, journal={Scientific Reports}, author={Kumar Sahoo, Sudhir  and Heske, Julian Joachim and Azadi, Sam and Zhang, Zhenzhe  and V  Tarakina,  Nadezda  and Oschatz, Martin  and Z. 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).","apa":"Kumar Sahoo, S., Heske, J. J., Azadi, S., Zhang, Z., V  Tarakina,  Nadezda , Oschatz, M., … Kühne, T. (2020). On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials. <i>Scientific Reports</i>, <i>10</i>(1). <a href=\"https://doi.org/10.1038/s41598-020-62638-z\">https://doi.org/10.1038/s41598-020-62638-z</a>"},"intvolume":"        10","date_updated":"2022-01-06T06:53:10Z","date_created":"2020-07-14T09:31:03Z","author":[{"full_name":"Kumar Sahoo, Sudhir ","last_name":"Kumar Sahoo","first_name":"Sudhir "},{"full_name":"Heske, Julian Joachim","id":"53238","last_name":"Heske","first_name":"Julian Joachim"},{"first_name":"Sam","last_name":"Azadi","full_name":"Azadi, Sam"},{"full_name":"Zhang, Zhenzhe ","last_name":"Zhang","first_name":"Zhenzhe "},{"first_name":" Nadezda ","full_name":"V  Tarakina,  Nadezda ","last_name":"V  Tarakina"},{"last_name":"Oschatz","full_name":"Oschatz, Martin ","first_name":"Martin "},{"first_name":"Rustam ","last_name":"Z. Khaliullin","full_name":"Z. Khaliullin, Rustam "},{"full_name":"Antonietti,  Markus ","last_name":"Antonietti","first_name":" Markus "},{"first_name":"Thomas","full_name":"Kühne, Thomas","id":"49079","last_name":"Kühne"}],"volume":10,"title":"On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials","doi":"10.1038/s41598-020-62638-z"},{"keyword":["General Chemistry","General Materials Science"],"language":[{"iso":"eng"}],"_id":"33647","user_id":"71051","department":[{"_id":"613"}],"status":"public","type":"journal_article","publication":"Carbon","title":"Guanine condensates as covalent materials and the concept of cryptopores","doi":"10.1016/j.carbon.2020.10.047","date_updated":"2022-10-10T08:13:47Z","publisher":"Elsevier BV","author":[{"full_name":"Kossmann, Janina","last_name":"Kossmann","first_name":"Janina"},{"last_name":"Piankova","full_name":"Piankova, Diana","first_name":"Diana"},{"first_name":"Nadezda V.","last_name":"Tarakina","full_name":"Tarakina, Nadezda V."},{"first_name":"Julian Joachim","last_name":"Heske","id":"53238","full_name":"Heske, Julian Joachim"},{"last_name":"Kühne","full_name":"Kühne, Thomas","id":"49079","first_name":"Thomas"},{"full_name":"Schmidt, Johannes","last_name":"Schmidt","first_name":"Johannes"},{"last_name":"Antonietti","full_name":"Antonietti, Markus","first_name":"Markus"},{"full_name":"López-Salas, Nieves","last_name":"López-Salas","first_name":"Nieves"}],"date_created":"2022-10-10T08:13:31Z","volume":172,"year":"2020","citation":{"mla":"Kossmann, Janina, et al. “Guanine Condensates as Covalent Materials and the Concept of Cryptopores.” <i>Carbon</i>, vol. 172, Elsevier BV, 2020, pp. 497–505, doi:<a href=\"https://doi.org/10.1016/j.carbon.2020.10.047\">10.1016/j.carbon.2020.10.047</a>.","bibtex":"@article{Kossmann_Piankova_Tarakina_Heske_Kühne_Schmidt_Antonietti_López-Salas_2020, title={Guanine condensates as covalent materials and the concept of cryptopores}, volume={172}, DOI={<a href=\"https://doi.org/10.1016/j.carbon.2020.10.047\">10.1016/j.carbon.2020.10.047</a>}, journal={Carbon}, publisher={Elsevier BV}, author={Kossmann, Janina and Piankova, Diana and Tarakina, Nadezda V. and Heske, Julian Joachim and Kühne, Thomas and Schmidt, Johannes and Antonietti, Markus and López-Salas, Nieves}, year={2020}, pages={497–505} }","short":"J. Kossmann, D. Piankova, N.V. Tarakina, J.J. Heske, T. Kühne, J. Schmidt, M. Antonietti, N. López-Salas, Carbon 172 (2020) 497–505.","apa":"Kossmann, J., Piankova, D., Tarakina, N. V., Heske, J. J., Kühne, T., Schmidt, J., Antonietti, M., &#38; López-Salas, N. (2020). Guanine condensates as covalent materials and the concept of cryptopores. <i>Carbon</i>, <i>172</i>, 497–505. <a href=\"https://doi.org/10.1016/j.carbon.2020.10.047\">https://doi.org/10.1016/j.carbon.2020.10.047</a>","ama":"Kossmann J, Piankova D, Tarakina NV, et al. Guanine condensates as covalent materials and the concept of cryptopores. <i>Carbon</i>. 2020;172:497-505. doi:<a href=\"https://doi.org/10.1016/j.carbon.2020.10.047\">10.1016/j.carbon.2020.10.047</a>","ieee":"J. Kossmann <i>et al.</i>, “Guanine condensates as covalent materials and the concept of cryptopores,” <i>Carbon</i>, vol. 172, pp. 497–505, 2020, doi: <a href=\"https://doi.org/10.1016/j.carbon.2020.10.047\">10.1016/j.carbon.2020.10.047</a>.","chicago":"Kossmann, Janina, Diana Piankova, Nadezda V. Tarakina, Julian Joachim Heske, Thomas Kühne, Johannes Schmidt, Markus Antonietti, and Nieves López-Salas. “Guanine Condensates as Covalent Materials and the Concept of Cryptopores.” <i>Carbon</i> 172 (2020): 497–505. <a href=\"https://doi.org/10.1016/j.carbon.2020.10.047\">https://doi.org/10.1016/j.carbon.2020.10.047</a>."},"page":"497-505","intvolume":"       172","publication_status":"published","publication_identifier":{"issn":["0008-6223"]}},{"doi":"10.1002/cphc.201900839","title":"Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O","date_created":"2019-09-13T13:41:57Z","author":[{"full_name":"Clark, Timothy","last_name":"Clark","first_name":"Timothy"},{"full_name":"Heske, Julian Joachim","id":"53238","last_name":"Heske","first_name":"Julian Joachim"},{"last_name":"Kühne","full_name":"Kühne, Thomas","id":"49079","first_name":"Thomas"}],"volume":20,"date_updated":"2022-01-06T06:51:31Z","citation":{"ama":"Clark T, Heske JJ, Kühne T. Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O. <i>ChemPhysChem</i>. 2019;20(0):1-6. doi:<a href=\"https://doi.org/10.1002/cphc.201900839\">10.1002/cphc.201900839</a>","chicago":"Clark, Timothy, Julian Joachim Heske, and Thomas Kühne. “Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O.” <i>ChemPhysChem</i> 20, no. 0 (2019): 1–6. <a href=\"https://doi.org/10.1002/cphc.201900839\">https://doi.org/10.1002/cphc.201900839</a>.","ieee":"T. Clark, J. J. Heske, and T. Kühne, “Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O,” <i>ChemPhysChem</i>, vol. 20, no. 0, pp. 1–6, 2019.","apa":"Clark, T., Heske, J. J., &#38; Kühne, T. (2019). Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O. <i>ChemPhysChem</i>, <i>20</i>(0), 1–6. <a href=\"https://doi.org/10.1002/cphc.201900839\">https://doi.org/10.1002/cphc.201900839</a>","short":"T. Clark, J.J. Heske, T. Kühne, ChemPhysChem 20 (2019) 1–6.","bibtex":"@article{Clark_Heske_Kühne_2019, title={Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O}, volume={20}, DOI={<a href=\"https://doi.org/10.1002/cphc.201900839\">10.1002/cphc.201900839</a>}, number={0}, journal={ChemPhysChem}, author={Clark, Timothy and Heske, Julian Joachim and Kühne, Thomas}, year={2019}, pages={1–6} }","mla":"Clark, Timothy, et al. “Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O.” <i>ChemPhysChem</i>, vol. 20, no. 0, 2019, pp. 1–6, doi:<a href=\"https://doi.org/10.1002/cphc.201900839\">10.1002/cphc.201900839</a>."},"intvolume":"        20","page":"1-6","year":"2019","issue":"0","publication_status":"published","language":[{"iso":"eng"}],"keyword":["ab initio calculations","bond theory","hydrogen bonds","isotope effects","solvent effects"],"user_id":"71692","department":[{"_id":"304"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"13225","status":"public","abstract":[{"lang":"eng","text":"Abstract The effect of extending the O−H bond length(s) in water on the hydrogen-bonding strength has been investigated using static ab initio molecular orbital calculations. The “polar flattening” effect that causes a slight σ-hole to form on hydrogen atoms is strengthened when the bond is stretched, so that the σ-hole becomes more positive and hydrogen bonding stronger. In opposition to this electronic effect, path-integral ab initio molecular-dynamics simulations show that the nuclear quantum effect weakens the hydrogen bond in the water dimer. Thus, static electronic effects strengthen the hydrogen bond in H2O relative to D2O, whereas nuclear quantum effects weaken it. These quantum fluctuations are stronger for the water dimer than in bulk water."}],"type":"journal_article","publication":"ChemPhysChem"},{"author":[{"last_name":"Walczak","full_name":"Walczak, Ralf","first_name":"Ralf"},{"last_name":"Savateev","full_name":"Savateev, Aleksandr","first_name":"Aleksandr"},{"first_name":"Julian Joachim","id":"53238","full_name":"Heske, Julian Joachim","last_name":"Heske"},{"last_name":"Tarakina","full_name":"Tarakina, Nadezda V.","first_name":"Nadezda V."},{"first_name":"Sudhir","last_name":"Sahoo","full_name":"Sahoo, Sudhir"},{"first_name":"Jan D.","last_name":"Epping","full_name":"Epping, Jan D."},{"first_name":"Thomas","last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas"},{"first_name":"Bogdan","full_name":"Kurpil, Bogdan","last_name":"Kurpil"},{"last_name":"Antonietti","full_name":"Antonietti, Markus","first_name":"Markus"},{"last_name":"Oschatz","full_name":"Oschatz, Martin","first_name":"Martin"}],"date_created":"2019-09-16T10:39:25Z","date_updated":"2022-01-06T06:51:31Z","publisher":"The Royal Society of Chemistry","doi":"10.1039/C9SE00486F","title":"Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design","publication_status":"published","citation":{"ama":"Walczak R, Savateev A, Heske JJ, et al. Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design. <i>Sustainable Energy Fuels</i>. 2019. doi:<a href=\"https://doi.org/10.1039/C9SE00486F\">10.1039/C9SE00486F</a>","ieee":"R. Walczak <i>et al.</i>, “Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design,” <i>Sustainable Energy Fuels</i>, 2019.","chicago":"Walczak, Ralf, Aleksandr Savateev, Julian Joachim Heske, Nadezda V. Tarakina, Sudhir Sahoo, Jan D. Epping, Thomas Kühne, Bogdan Kurpil, Markus Antonietti, and Martin Oschatz. “Controlling the Strength of Interaction between Carbon Dioxide and Nitrogen-Rich Carbon Materials by Molecular Design.” <i>Sustainable Energy Fuels</i>, 2019. <a href=\"https://doi.org/10.1039/C9SE00486F\">https://doi.org/10.1039/C9SE00486F</a>.","apa":"Walczak, R., Savateev, A., Heske, J. J., Tarakina, N. V., Sahoo, S., Epping, J. D., … Oschatz, M. (2019). Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design. <i>Sustainable Energy Fuels</i>. <a href=\"https://doi.org/10.1039/C9SE00486F\">https://doi.org/10.1039/C9SE00486F</a>","mla":"Walczak, Ralf, et al. “Controlling the Strength of Interaction between Carbon Dioxide and Nitrogen-Rich Carbon Materials by Molecular Design.” <i>Sustainable Energy Fuels</i>, The Royal Society of Chemistry, 2019, doi:<a href=\"https://doi.org/10.1039/C9SE00486F\">10.1039/C9SE00486F</a>.","bibtex":"@article{Walczak_Savateev_Heske_Tarakina_Sahoo_Epping_Kühne_Kurpil_Antonietti_Oschatz_2019, title={Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design}, DOI={<a href=\"https://doi.org/10.1039/C9SE00486F\">10.1039/C9SE00486F</a>}, journal={Sustainable Energy Fuels}, publisher={The Royal Society of Chemistry}, author={Walczak, Ralf and Savateev, Aleksandr and Heske, Julian Joachim and Tarakina, Nadezda V. and Sahoo, Sudhir and Epping, Jan D. and Kühne, Thomas and Kurpil, Bogdan and Antonietti, Markus and Oschatz, Martin}, year={2019} }","short":"R. Walczak, A. Savateev, J.J. Heske, N.V. Tarakina, S. Sahoo, J.D. Epping, T. Kühne, B. Kurpil, M. Antonietti, M. Oschatz, Sustainable Energy Fuels (2019)."},"page":"-","year":"2019","user_id":"71692","department":[{"_id":"304"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"13236","language":[{"iso":"eng"}],"type":"journal_article","publication":"Sustainable Energy Fuels","status":"public","abstract":[{"lang":"eng","text":"Thermal treatment of hexaazatriphenylene-hexacarbonitrile (HAT-CN) in the temperature range from 500 °C to 700 °C leads to precise control over the degree of condensation{,} and thus atomic construction and porosity of the resulting C2N-type materials. Depending on the condensation temperature of HAT-CN{,} nitrogen contents of more than 30 at% can be reached. In general{,} these carbons show adsorption properties which are comparable to those known for zeolites but their pore size can be adjusted over a wider range. At condensation temperatures of 525 °C and below{,} the uptake of nitrogen gas remains negligible due to size exclusion{,} but the internal pores are large and polarizing enough that CO2 can still adsorb on part of the internal surface. This leads to surprisingly high CO2 adsorption capacities and isosteric heat of adsorption of up to 52 kJ mol−1. Theoretical calculations show that this high binding enthalpy arises from collective stabilization effects from the nitrogen atoms in the C2N layers surrounding the carbon atom in the CO2 molecule and from the electron acceptor properties of the carbon atoms from C2N which are in close proximity to the oxygen atoms in CO2. A true CO2 molecular sieving effect is achieved for the first time in such a metal-free organic material with zeolite-like properties{,} showing an IAST CO2/N2 selectivity of up to 121 at 298 K and a N2/CO2 ratio of 90/10 without notable changes in the CO2 adsorption properities over 80 cycles."}]}]