Mechanism of the Water-Gas Shift (WGS) reaction on the MoO3(010) surface: A Car–Parrinello Molecular Dynamics study
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-dissociati...
Saved in:
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2025-05-01
|
| Series: | Results in Surfaces and Interfaces |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2666845925001242 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| Summary: | 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. |
|---|---|
| ISSN: | 2666-8459 |