Abstract
Based on density functional calculations, Mo and P co-doped Ba5Ta4O15 compared with their mono-doping was studied for splitting water. The results showed that Mo–P co-doping significantly reduced the energy gap of Ba5Ta4O15 from 4.05 eV to 2.15 eV, being almost the optimum value for utilizing solar energy as much as possible. The top of valence band and the bottom of conduction band are both compatible with the oxidation-reduction potentials of water. More importantly, Mo–P co-doping prevents the filled spin-down states of Mo and the empty spin-down states of P from arising due to the charge compensation of Mo–P pairs. We propose that Mo–P co-doped Ba5Ta4O15 is one of the most promising photocatalyst candidates for solar water splitting.
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