Academic Journal
Data‐driven Design of Enhanced In‐based Catalyst for CO2 to Methanol Reaction
| العنوان: | Data‐driven Design of Enhanced In‐based Catalyst for CO2 to Methanol Reaction |
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| المؤلفون: | Khatamirad, Mohammad, Fako, Edvin, De, Sandip, Müller, Matthias, Boscagli, Chiara, Baumgarten, Robert, Ingale, Piyush, d'Alnoncourt, Raoul Naumann, Rosowski, Frank, Schunk, Stephan Andreas |
| بيانات النشر: | Wiley |
| سنة النشر: | 2023 |
| المجموعة: | TU Berlin: Deposit Once |
| مصطلحات موضوعية: | 500 Naturwissenschaften und Mathematik::540 Chemie::540 Chemie und zugeordnete Wissenschaften, data-driven, high-throughput, accelerated design, CO2 hydrogenation |
| الوصف: | The environmental impact of unsustainable CO2 emissions calls for immediate action. One of the main methods for large-scale reduction of CO2 emissions is conversion of carbon dioxide to valuable feedstocks like energy carriers or chemicals. Realization of this goal requires catalysts showing high-performance characteristics under the relevant industrial conditions. In recent years, In2O3-based catalysts have been discussed as target materials for conversion of CO2 to methanol in the presence of hydrogen. Optimization of this catalytic system via conventional routes requires massive resources in terms of extensive testing, synthesis, and characterization. In our study, we take an alternative approach and exploit high-throughput computation to create a database for oxygen vacancy formation energy and explore a large number of candidates, which motivates the selection of a subset of materials for the synthesis of bulk and supported catalysts, to be tested in hydrogenation of CO2 to methanol. The method shows the impact, as results show improved performance for selected candidates, compared to the reference In2O3-system. This confirms the potential of the selected descriptors as criteria for a new way of targeted design of alternative catalysts. ; DFG, 390540038, EXC 2008: Unifying Systems in Catalysis "UniSysCat" ; TU Berlin, Open-Access-Mittel – 2023 |
| نوع الوثيقة: | article in journal/newspaper |
| وصف الملف: | application/pdf |
| اللغة: | English |
| تدمد: | 1867-3880 1867-3899 |
| Relation: | https://depositonce.tu-berlin.de/handle/11303/19952; https://doi.org/10.14279/depositonce-18750 |
| DOI: | 10.14279/depositonce-18750 |
| الاتاحة: | https://depositonce.tu-berlin.de/handle/11303/19952 https://doi.org/10.14279/depositonce-18750 |
| Rights: | https://creativecommons.org/licenses/by-nc-nd/4.0/ |
| رقم الانضمام: | edsbas.23608BCC |
| قاعدة البيانات: | BASE |
| تدمد: | 18673880 18673899 |
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| DOI: | 10.14279/depositonce-18750 |