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Cu-doping into Zn1-xCdxS can greatly enhance the photocatalytic H2 evolution from water splitting under visible-light irradiation.However,it is still controversial for how the Cu-dopant improves this performance.Here,we studied the CuZnCdS(CZCS)system using first principle calculations.The stability analysis of CZCS shows the effective growth condition of CZCS is determined and quantified for all the elements.The transformation of 2Cu2+ to 2Cu+ results in one adjacent S2-vacancy(VS)in host during the doping process,while the Cu+-dopant and VS attract the photoexcited holes and electrons,respectively.Accordingly,the photocatalytic activity is improved due to the enhanced separation of photoexcited carriers accompanied with the enhanced light absorption resulting from the Cu+-dopant and 2Cu+/VS complex as possible active site for photocatalytic H2 evolution.