Mechanism of the Water-Gas Shift (WGS) reaction on the MoO3(010) surface: A Car–Parrinello Molecular Dynamics study

Abstract

In this study, a comprehensive analysis of the water-gas shift reaction using MoO₃(010) as a catalytic surface was performed using Car–Parrinello Molecular Dynamics (CPMD) based on Density Functional Theory (DFT). The results indicate that CO exhibits a strong adsorption energy, while non-dissociative adsorption of H₂O was found to be infeasible. However, the dissociative adsorption of H₂O showed a significant activation energy. In addition, the desorption energies of OH and H products were determined. Reaction pathways were further explored, highlighting the formation of COOH as an intermediate in the interaction between CO and OH, followed by the release of CO₂ and subsequent adsorption of H on the surface. For the formation of H₂, a mechanism was identified in which hydrogen atoms located at adjacent active sites diffuse and combine, requiring a specific energy input. These results suggest that MoO₃(010) is a promising candidate for improving the catalytic efficiency of supporting platinum nanoparticles in the water-gas shift reaction, with potential implications for catalytic applications.