“…Given that many excellent works have given comprehensive review [ 60 , 61 , 62 , 63 ] on the origin of the charge recombination during generation, separation, and transfer processes, and the corresponding strategies to prevent photogenerated charge loss, [ 64 , 65 ] we will briefly introduce the mechanisms of water splitting, NRR, and CRR, which will help understanding how atomic design of photoelectrocatalysts significantly affects the performance of PEC systems. Note that the mechanisms of these catalytic reactions in the PEC system are very similar to those in electrocatalysis, [ 66 , 67 ] which have been deeply investigated. In this review, the widely accepted catalytic mechanism for the specific reactions are introduced.…”