CO Oxidation by Lattice Oxygen on V2O5 Nanotubes

Density-functional theory calculations were performed to investigate CO adsorption and oxidation on V2O5 nanotubes formed by rolling V2O5 (010) layers. CO adsorbs on both the inside and outside walls of V2O5 nanotubes by physisorption and chemisorption modes. The bidentate carbonate can form from CO chemisorption and decompose to CO2 on V2O5 nanotubes. CO oxidation into CO2 by the lattice oxygen, i.e., decomposition of carbonate, on the inside wall of V2O5 nanotubes requires less (0.21 vs 0.40 and 0.43 eV) and releases more energy (-0.17 vs -0.02 and -0.03 (eV) than that on the V2O5 (010) single layer and the outside wall of V2O5 nanotubes. Our study shows that lattice oxygen of V2O5 participates in CO oxidation, and the confined environment is beneficial to CO2 formation.