Theoretical study of the catalytic performance of Fe and Cu single-atom catalysts supported on MoC toward the reverse water-gas shift reaction
Zhang, Wenjuan (Universitat Autònoma de Barcelona. Departament de Química)
Vidal-López, Anna (Universitat Autònoma de Barcelona. Departament de Química)
Comas-Vives, Aleix (Universitat Autònoma de Barcelona. Departament de Química)

Date:	2023
Abstract:	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.
Grants:	Agencia Estatal de Investigación PID 2021-128416NB-I00
Rights:	Aquest document està subjecte a una llicència d'ús Creative Commons. Es permet la reproducció total o parcial, la distribució, la comunicació pública de l'obra i la creació d'obres derivades, fins i tot amb finalitats comercials, sempre i quan es reconegui l'autoria de l'obra original.
Language:	Anglès
Document:	Article ; recerca ; Versió publicada
Subject:	Reverse water-gas shift (RWGS) reaction ; Single-atom catalysis (SAC) ; Cu/MoC ; Fe/MoC ; DFT calculations
Published in:	Frontiers in chemistry, Vol. 11 (March 2023) , art. 1144189, ISSN 2296-2646

DOI: 10.3389/fchem.2023.1144189
PMID: 37021146

11 p, 2.1 MB

The record appears in these collections:
Articles > Research articles
Articles > Published articles