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

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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Bibliographic Details
Main Authors: Diego Julian Rodriguez Patarroyo, Julian Andres Salamanca Bernal, Marco Antonio Ramirez Ramos
Format: Article
Language:English
Published: Elsevier 2025-05-01
Series:Results in Surfaces and Interfaces
Subjects:
Catalytic surface
Density Functional Theory (DFT)
Car–Parrinello molecular dynamics (CPMD)
Water-Gas Shift (WGS)
MoO3(010)
Online Access:http://www.sciencedirect.com/science/article/pii/S2666845925001242
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