Non-Noble-Metal-Doped Carbon Nitride Photocatalysts for Water Splitting Screened Out by Empty Defect States and the d-Band Center

desorption. Metals embedded at carbon vacancies are found to be superior to those at cavities and nitrogen vacancies because the former not only provides ample in-gap empty states but also has a lower d-band center. We also discover a rule that, for a reaction in which the bond order between the metal and intermediate enlarges (reduces), its reaction difficulty increases (decreases) with the increasing atomic number for elements in the same period. After screening, we find that non-noble metals Co, Ni, and Ga anchored at carbon vacancies possess catalytic performances comparable to Pd- and Pt-doped systems, with the rate-determining barriers less than 0.55 eV. Our findings may provide useful information for designing effective photocatalysts.