Revealing the decoration mode of g-CN and understanding the physical mechanism of overall water splitting is important for the further improvement of the photocatalytic activity of g-CN-based materials. With core level shift and molecular dynamics simulations based on first-principles calculations, Co(PH) anchored on the triazine of g-CN is determined as a stable single-atom catalyst with high efficiency for photocatalytic overall water splitting. The separated spin-polarized charge density distribution of valence-band maximum and conduction-band minimum states is beneficial for the long lifetime of photoexcited electrons and holes. An anchored Co single atom site is the active site for oxygen evolution reaction, and nitrogen atoms act as active sites for hydrogen evolution reaction. This new decoration mode of g-CN opens a possible way to functionalize g-CN on both triazine and void sites to realize the separation of OER and hydrogenation reaction by water splitting.
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