Synergistic effects of codopants on photocatalytic O2 evolution in BiVO4

• Nitrogen doping improves oxidation rate of oxygen and reduction hydrogen power.
• Cr and Mo dopants improve the limited solubility of N in the codoped BiVO4.
• N/Cr-codoping can improve efficiency of BiVO4 in photocatalytic O2 evolution.

The electronic structures and related properties of N- and M (M = Cr, Mo) doped BiVO4 are investigated by means of first-principles calculations. The synergistic codoping effects of N and M on photocatalytic O2 evolution in BiVO4 are studied. Our results demonstrate that the band gap of N/Cr- and N/Mo-codoped BiVO4 are reduced by about 0.34 and 0.15 eV compared with undoped system, respectively, with the redox potential still locating at a level suitable for O2 evolution, which results in the response of visible light enhancement and the production of O2 evolution improvement of BiVO4 under visible light. The energy calculations indicate that the introduction of M in BiVO4 favors incorporation of N and the codoped material is more stable.

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