Theoretical study of the catalytic performance of Fe and Cu single-atom catalysts supported on Mo2C toward the reverse water–gas shift reaction

Abstract

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.