Abstract
Density functional theory (DFT) calculations were performed to explore the reaction mechanism of CO oxidation on both the perfect and O pre-adsorbed surfaces of B-site (B = Al, Zr, Nb and W) doped SrFeO3-δ-based perovskite materials. Our calculations showed that metal doping benefited the adsorption of molecular CO over the perfect surface, while it inhibited the adsorption of molecular CO over the O pre-adsorbed surface. The reaction of CO with lattice oxygen of SrFeO3 was inhibited with the doping of Zr, Nb and W, but promoted by the doping of Al. The reaction of CO with surface pre-adsorbed O of SrFeO3 was found to be thermodynamically inhibited by the doping of Al, Zr, Nb and W. This study provided significant insights into the interaction of CO with the surfaces of doped SrFeO3-δ perovskite materials for thermochemical water splitting applications.
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