[{"date_created":"2024-09-03T13:49:42Z","publisher":"MDPI","title":"Gas Sensing with Nanoporous In2O3 under Cyclic Optical Activation: Machine Learning-Aided Classification of H2 and H2O","issue":"9","quality_controlled":"1","year":"2024","language":[{"iso":"eng"}],"keyword":["resistive gas sensor","chemiresistor","semiconductor","metal oxide","In2O3","mesoporous","hydrogen","humidtiy","machine learning","sustainable"],"ddc":["540"],"publication":"Chemosensors","file":[{"content_type":"application/pdf","relation":"main_file","success":1,"date_created":"2024-09-03T13:58:18Z","creator":"cweinber","date_updated":"2024-09-03T13:58:18Z","file_id":"56000","access_level":"closed","file_name":"chemosensors-12-00178.pdf","file_size":3275869}],"abstract":[{"lang":"eng","text":"Clean hydrogen is a key aspect of carbon neutrality, necessitating robust methods for monitoring hydrogen concentration in critical infrastructures like pipelines or power plants. While semiconducting metal oxides such as In2O3 can monitor gas concentrations down to the ppm range, they often exhibit cross-sensitivity to other gases like H2O. In this study, we investigated whether cyclic optical illumination of a gas-sensitive In2O3 layer creates identifiable changes in a gas sensor´s electronic resistance that can be linked to H2 and H2O concentrations via machine learning. We exposed nanostructured In2O3 with a large surface area of 95 m2 g-1 to H2 concentrations (0-800 ppm) and relative humidity (0-70%) under cyclic activation utilizing blue light. The sensors were tested for 20 classes of gas combinations. A support vector machine achieved classification rates up to 92.0%, with reliable reproducibility (88.2 ± 2.7%) across five individual sensors using 10-fold cross-validation. Our findings suggest that cyclic optical activation can be used as a tool to classify H2 and H2O concentrations."}],"volume":12,"author":[{"first_name":"Dominik ","last_name":"Baier","full_name":"Baier, Dominik "},{"first_name":"Alexander ","last_name":"Krüger","full_name":"Krüger, Alexander "},{"first_name":"Thorsten ","full_name":"Wagner, Thorsten ","last_name":"Wagner"},{"first_name":"Michael","full_name":"Tiemann, Michael","id":"23547","orcid":"0000-0003-1711-2722","last_name":"Tiemann"},{"last_name":"Weinberger","full_name":"Weinberger, Christian","id":"11848","first_name":"Christian"}],"oa":"1","date_updated":"2025-11-26T12:14:21Z","doi":"10.3390/chemosensors12090178","main_file_link":[{"url":"https://www.mdpi.com/2227-9040/12/9/178","open_access":"1"}],"publication_identifier":{"issn":["2227-9040"]},"has_accepted_license":"1","publication_status":"published","intvolume":"        12","page":"178","citation":{"chicago":"Baier, Dominik , Alexander  Krüger, Thorsten  Wagner, Michael Tiemann, and Christian Weinberger. “Gas Sensing with Nanoporous In2O3 under Cyclic Optical Activation: Machine Learning-Aided Classification of H2 and H2O.” <i>Chemosensors</i> 12, no. 9 (2024): 178. <a href=\"https://doi.org/10.3390/chemosensors12090178\">https://doi.org/10.3390/chemosensors12090178</a>.","ieee":"D. Baier, A. Krüger, T. Wagner, M. Tiemann, and C. Weinberger, “Gas Sensing with Nanoporous In2O3 under Cyclic Optical Activation: Machine Learning-Aided Classification of H2 and H2O,” <i>Chemosensors</i>, vol. 12, no. 9, p. 178, 2024, doi: <a href=\"https://doi.org/10.3390/chemosensors12090178\">10.3390/chemosensors12090178</a>.","ama":"Baier D, Krüger A, Wagner T, Tiemann M, Weinberger C. Gas Sensing with Nanoporous In2O3 under Cyclic Optical Activation: Machine Learning-Aided Classification of H2 and H2O. <i>Chemosensors</i>. 2024;12(9):178. doi:<a href=\"https://doi.org/10.3390/chemosensors12090178\">10.3390/chemosensors12090178</a>","apa":"Baier, D., Krüger, A., Wagner, T., Tiemann, M., &#38; Weinberger, C. (2024). Gas Sensing with Nanoporous In2O3 under Cyclic Optical Activation: Machine Learning-Aided Classification of H2 and H2O. <i>Chemosensors</i>, <i>12</i>(9), 178. <a href=\"https://doi.org/10.3390/chemosensors12090178\">https://doi.org/10.3390/chemosensors12090178</a>","short":"D. Baier, A. Krüger, T. Wagner, M. Tiemann, C. Weinberger, Chemosensors 12 (2024) 178.","bibtex":"@article{Baier_Krüger_Wagner_Tiemann_Weinberger_2024, title={Gas Sensing with Nanoporous In2O3 under Cyclic Optical Activation: Machine Learning-Aided Classification of H2 and H2O}, volume={12}, DOI={<a href=\"https://doi.org/10.3390/chemosensors12090178\">10.3390/chemosensors12090178</a>}, number={9}, journal={Chemosensors}, publisher={MDPI}, author={Baier, Dominik  and Krüger, Alexander  and Wagner, Thorsten  and Tiemann, Michael and Weinberger, Christian}, year={2024}, pages={178} }","mla":"Baier, Dominik, et al. “Gas Sensing with Nanoporous In2O3 under Cyclic Optical Activation: Machine Learning-Aided Classification of H2 and H2O.” <i>Chemosensors</i>, vol. 12, no. 9, MDPI, 2024, p. 178, doi:<a href=\"https://doi.org/10.3390/chemosensors12090178\">10.3390/chemosensors12090178</a>."},"department":[{"_id":"2"},{"_id":"307"}],"user_id":"11848","_id":"55999","file_date_updated":"2024-09-03T13:58:18Z","article_type":"original","type":"journal_article","status":"public"},{"keyword":["Chemistry","dynamic nuclear-polarization","solid-state nmr","DFT","heterogeneous catalysis","hydrido complexes","hydrogenation","immobilized catalyst","inorganic hybrid","iridium","materials","mesoporous","molecular-orbital methods","PHIP","phosphine complexes","reusable catalysts","silica","solid-state-NMR","wilkinsons catalyst"],"language":[{"iso":"eng"}],"extern":"1","_id":"63956","user_id":"100715","abstract":[{"lang":"eng","text":"The synthesis of novel robust and stable iridium-based immobilized catalysts on silica-polymer hybrid materials (Si-PB-Ir) is described. These catalysts are characterized by a combination of 1D P-31 CP-MAS and 2D P-31-H-1 HETCOR and J-resolved multinuclear solid state NMR experiments. Different binding situations such as singly and multiply coordinated phosphines are identified. Density functional theory (DFT) calculations are performed to corroborate the interpretation of the experimental NMR data, in order to propose a structural model of the heterogenized catalysts. Finally, the catalytic activity of the Si-PB-Ir catalysts is investigated for the hydrogenation of styrene employing para-enriched hydrogen gas."}],"status":"public","publication":"Zeitschrift Fur Physikalische Chemie-International Journal of Research in Physical Chemistry & Chemical Physics","type":"journal_article","title":"P-31-Solid-State NMR Characterization and Catalytic Hydrogenation Tests of Novel heterogenized Iridium-Catalysts","doi":"10.1515/zpch-2016-0837","date_updated":"2026-02-17T16:18:04Z","volume":231,"author":[{"first_name":"Torsten","full_name":"Gutmann, Torsten","id":"118165","last_name":"Gutmann"},{"full_name":"Alkhagani, S.","last_name":"Alkhagani","first_name":"S."},{"full_name":"Rothermel, N.","last_name":"Rothermel","first_name":"N."},{"last_name":"Limbach","full_name":"Limbach, H. H.","first_name":"H. H."},{"first_name":"H.","full_name":"Breitzke, H.","last_name":"Breitzke"},{"first_name":"G.","full_name":"Buntkowsky, G.","last_name":"Buntkowsky"}],"date_created":"2026-02-07T15:35:41Z","year":"2017","page":"653–669","intvolume":"       231","citation":{"bibtex":"@article{Gutmann_Alkhagani_Rothermel_Limbach_Breitzke_Buntkowsky_2017, title={P-31-Solid-State NMR Characterization and Catalytic Hydrogenation Tests of Novel heterogenized Iridium-Catalysts}, volume={231}, DOI={<a href=\"https://doi.org/10.1515/zpch-2016-0837\">10.1515/zpch-2016-0837</a>}, number={3}, journal={Zeitschrift Fur Physikalische Chemie-International Journal of Research in Physical Chemistry &#38; Chemical Physics}, author={Gutmann, Torsten and Alkhagani, S. and Rothermel, N. and Limbach, H. H. and Breitzke, H. and Buntkowsky, G.}, year={2017}, pages={653–669} }","short":"T. Gutmann, S. Alkhagani, N. Rothermel, H.H. Limbach, H. Breitzke, G. Buntkowsky, Zeitschrift Fur Physikalische Chemie-International Journal of Research in Physical Chemistry &#38; Chemical Physics 231 (2017) 653–669.","mla":"Gutmann, Torsten, et al. “P-31-Solid-State NMR Characterization and Catalytic Hydrogenation Tests of Novel Heterogenized Iridium-Catalysts.” <i>Zeitschrift Fur Physikalische Chemie-International Journal of Research in Physical Chemistry &#38; Chemical Physics</i>, vol. 231, no. 3, 2017, pp. 653–669, doi:<a href=\"https://doi.org/10.1515/zpch-2016-0837\">10.1515/zpch-2016-0837</a>.","apa":"Gutmann, T., Alkhagani, S., Rothermel, N., Limbach, H. H., Breitzke, H., &#38; Buntkowsky, G. (2017). P-31-Solid-State NMR Characterization and Catalytic Hydrogenation Tests of Novel heterogenized Iridium-Catalysts. <i>Zeitschrift Fur Physikalische Chemie-International Journal of Research in Physical Chemistry &#38; Chemical Physics</i>, <i>231</i>(3), 653–669. <a href=\"https://doi.org/10.1515/zpch-2016-0837\">https://doi.org/10.1515/zpch-2016-0837</a>","ieee":"T. Gutmann, S. Alkhagani, N. Rothermel, H. H. Limbach, H. Breitzke, and G. Buntkowsky, “P-31-Solid-State NMR Characterization and Catalytic Hydrogenation Tests of Novel heterogenized Iridium-Catalysts,” <i>Zeitschrift Fur Physikalische Chemie-International Journal of Research in Physical Chemistry &#38; Chemical Physics</i>, vol. 231, no. 3, pp. 653–669, 2017, doi: <a href=\"https://doi.org/10.1515/zpch-2016-0837\">10.1515/zpch-2016-0837</a>.","chicago":"Gutmann, Torsten, S. Alkhagani, N. Rothermel, H. H. Limbach, H. Breitzke, and G. Buntkowsky. “P-31-Solid-State NMR Characterization and Catalytic Hydrogenation Tests of Novel Heterogenized Iridium-Catalysts.” <i>Zeitschrift Fur Physikalische Chemie-International Journal of Research in Physical Chemistry &#38; Chemical Physics</i> 231, no. 3 (2017): 653–669. <a href=\"https://doi.org/10.1515/zpch-2016-0837\">https://doi.org/10.1515/zpch-2016-0837</a>.","ama":"Gutmann T, Alkhagani S, Rothermel N, Limbach HH, Breitzke H, Buntkowsky G. P-31-Solid-State NMR Characterization and Catalytic Hydrogenation Tests of Novel heterogenized Iridium-Catalysts. <i>Zeitschrift Fur Physikalische Chemie-International Journal of Research in Physical Chemistry &#38; Chemical Physics</i>. 2017;231(3):653–669. doi:<a href=\"https://doi.org/10.1515/zpch-2016-0837\">10.1515/zpch-2016-0837</a>"},"publication_identifier":{"issn":["0942-9352"]},"issue":"3"}]