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...
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| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2025-05-01
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| Series: | Results in Surfaces and Interfaces |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2666845925001242 |
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