Theoretical Study of the Catalytic Performance of Fe and Cu Single-atom Catalysts Supported on MoC Toward the Reverse Water-gas Shift Reaction

Overview

Journal Front Chem

Specialty Chemistry

Date 2023 Apr 6

PMID 37021146

Authors

Wenjuan Zhang

Anna Vidal-Lopez

Aleix Comas-Vives

Affiliations

Soon will be listed here.

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.

Citing Articles

Recent Advances in the Reverse Water-Gas Conversion Reaction.

Zhou C, Zhang J, Fu Y, Dai H Molecules. 2023; 28(22).

PMID: 38005379 PMC: 10674781. DOI: 10.3390/molecules28227657.

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