Theoretical study of the catalytic performance of Fe and Cu single-atom catalysts supported on Mo2C toward the reverse water–gas shift reaction
The reverse water–gas shift (RWGS) is an attractive process using CO2 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 nanopar...
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| Format: | Article |
| Language: | English |
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Frontiers Media S.A.
2023-03-01
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| Series: | Frontiers in Chemistry |
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| Online Access: | https://www.frontiersin.org/articles/10.3389/fchem.2023.1144189/full |
| _version_ | 1797867189865283584 |
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| author | Wenjuan Zhang Anna Vidal-López Aleix Comas-Vives Aleix Comas-Vives |
| author_facet | Wenjuan Zhang Anna Vidal-López Aleix Comas-Vives Aleix Comas-Vives |
| author_sort | Wenjuan Zhang |
| collection | DOAJ |
| description | The reverse water–gas shift (RWGS) is an attractive process using CO2 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 Mo2C, which is also an active RWGS catalyst on its own. While Cu/Mo2C showed more feasible energy barriers toward CO formation, Fe/Mo2C presented lower energy barriers for H2O formation. Overall, the study showcases the difference in reactivity between both metals, evaluating the impact of oxygen coverage and suggesting Fe/Mo2C as a potentially active RWGS catalyst based on theoretical calculations. |
| first_indexed | 2024-04-09T23:37:26Z |
| format | Article |
| id | doaj.art-9758d37bd5f840a581e8271c56c53f3b |
| institution | Directory Open Access Journal |
| issn | 2296-2646 |
| language | English |
| last_indexed | 2024-04-09T23:37:26Z |
| publishDate | 2023-03-01 |
| publisher | Frontiers Media S.A. |
| record_format | Article |
| series | Frontiers in Chemistry |
| spelling | doaj.art-9758d37bd5f840a581e8271c56c53f3b2023-03-20T05:32:01ZengFrontiers Media S.A.Frontiers in Chemistry2296-26462023-03-011110.3389/fchem.2023.11441891144189Theoretical study of the catalytic performance of Fe and Cu single-atom catalysts supported on Mo2C toward the reverse water–gas shift reactionWenjuan Zhang0Anna Vidal-López1Aleix Comas-Vives2Aleix Comas-Vives3Department of Chemistry, Universitat Autònoma de Barcelona, Catalonia, SpainDepartment of Chemistry, Universitat Autònoma de Barcelona, Catalonia, SpainDepartment of Chemistry, Universitat Autònoma de Barcelona, Catalonia, SpainInstitute of Materials Chemistry, Technische Universität Wien, Vienna, AustriaThe reverse water–gas shift (RWGS) is an attractive process using CO2 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 Mo2C, which is also an active RWGS catalyst on its own. While Cu/Mo2C showed more feasible energy barriers toward CO formation, Fe/Mo2C presented lower energy barriers for H2O formation. Overall, the study showcases the difference in reactivity between both metals, evaluating the impact of oxygen coverage and suggesting Fe/Mo2C as a potentially active RWGS catalyst based on theoretical calculations.https://www.frontiersin.org/articles/10.3389/fchem.2023.1144189/fullreverse water–gas shift (RWGS) reactionsingle-atom catalysis (SAC)Cu/Mo2CFe/Mo2CDFT calculations |
| spellingShingle | Wenjuan Zhang Anna Vidal-López Aleix Comas-Vives Aleix Comas-Vives Theoretical study of the catalytic performance of Fe and Cu single-atom catalysts supported on Mo2C toward the reverse water–gas shift reaction Frontiers in Chemistry reverse water–gas shift (RWGS) reaction single-atom catalysis (SAC) Cu/Mo2C Fe/Mo2C DFT calculations |
| title | Theoretical study of the catalytic performance of Fe and Cu single-atom catalysts supported on Mo2C toward the reverse water–gas shift reaction |
| title_full | Theoretical study of the catalytic performance of Fe and Cu single-atom catalysts supported on Mo2C toward the reverse water–gas shift reaction |
| title_fullStr | Theoretical study of the catalytic performance of Fe and Cu single-atom catalysts supported on Mo2C toward the reverse water–gas shift reaction |
| title_full_unstemmed | Theoretical study of the catalytic performance of Fe and Cu single-atom catalysts supported on Mo2C toward the reverse water–gas shift reaction |
| title_short | Theoretical study of the catalytic performance of Fe and Cu single-atom catalysts supported on Mo2C toward the reverse water–gas shift reaction |
| title_sort | theoretical study of the catalytic performance of fe and cu single atom catalysts supported on mo2c toward the reverse water gas shift reaction |
| topic | reverse water–gas shift (RWGS) reaction single-atom catalysis (SAC) Cu/Mo2C Fe/Mo2C DFT calculations |
| url | https://www.frontiersin.org/articles/10.3389/fchem.2023.1144189/full |
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