Theoretical study of the catalytic performance of Fe and Cu single-atom catalysts supported on MoC toward the reverse water-gas shift reaction
The reverse water-gas shift (RWGS) is an attractive process using CO as a chemical feedstock. Single-atom catalysts (SACs) exhibit high catalytic activity in several reactions, maximizing the metal use and enabling easier tuning by rational design than heterogeneous catalysts based on metal nanopart...
| Autores: | , , |
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| Formato: | artículo |
| Fecha de publicación: | 2023 |
| País: | España |
| Recursos: | Universitat Autònoma de Barcelona |
| Repositorio: | Dipòsit Digital de Documents de la UAB |
| Idioma: | inglés |
| OAI Identifier: | oai:ddd.uab.cat:282625 |
| Acesso em linha: | https://ddd.uab.cat/record/282625 https://dx.doi.org/urn:doi:10.3389/fchem.2023.1144189 |
| Access Level: | acceso abierto |
| Palavra-chave: | Reverse water-gas shift (RWGS) reaction Single-atom catalysis (SAC) Cu/MoC Fe/MoC DFT calculations |
| Resumo: | The reverse water-gas shift (RWGS) is an attractive process using CO as a chemical feedstock. Single-atom catalysts (SACs) exhibit high catalytic activity in several reactions, maximizing the metal use and enabling easier tuning by rational design than heterogeneous catalysts based on metal nanoparticles. In this study, we evaluate, using DFT calculations, the RWGS mechanism catalyzed by SACs based on Cu and Fe supported on MoC, which is also an active RWGS catalyst on its own. While Cu/MoC showed more feasible energy barriers toward CO formation, Fe/MoC presented lower energy barriers for HO formation. Overall, the study showcases the difference in reactivity between both metals, evaluating the impact of oxygen coverage and suggesting Fe/MoC as a potentially active RWGS catalyst based on theoretical calculations. |
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