Abstract
Vanadium dioxide compounds are affordable and effective materials with large potential in gas sensing applications. However, it is still very challenging for available experiments to provide an in-depth understanding of sensing mechanism of VO2-based materials. In this work, density functional theory and molecular dynamics are applied to explore adsorption and diffusion of H2, CO2, CO and CH4 gases molecules in Au-VO2. Based on calculated adsorption energy, change transfer, charge density difference and density of state, a strong sensing characteristics of Au-VO2 toward CH4 gas is concluded, which is consistent with experimental conclusions. It is also inferred that H2, CO and CO2 relate physical adsorption, and CH4 corresponds to a chemical adsorption. The diffusion of CH4 in Au-VO2 is more difficult than the other gases due to the chemical adsorption of CH4.
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