Abstract
Based on the density functional theory with generalized gradient approximation, the adsorption behavior and optical properties of H2O molecules on the surface of VO2 and Pt loaded on the VO2 surface were calculated. The calculation results show that the adsorption energy of H2O molecules on the surface of VO2 is −0.39 eV, the bond length and bond angle of H2O molecules have not changed significantly, and the adsorption of H2O molecules on VO2 is physisorption. Further research shows that the adsorption energy of H2O molecules on the surface of Pt/VO2 is −1.76 eV, and the bond angle of H2O molecules on the surface of Pt/VO2 has changed significantly, increasing by 4°. The results show that H2O molecules adsorption on the surface of Pt/VO2 is chemisorption. Subsequently, we calculated the optical properties of the entire system and found that its light absorption capacity in the visible light region is ranked as follows: VO2+Pt+H2O>VO2+Pt>VO2+H2O>VO2. Our results demonstrate that Pt loaded on the VO2 surface not only affects the adsorption behavior of VO2, but also significantly modifies the electronic structure by generating impurity-derived states. Our results provide a reference for further study of the optical properties of VO2 and the dissociation reaction of H2O molecules.
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