Boosting photocatalytic overall water splitting performance by dual-metallic single Ni and Pd atoms decoration of MoS2: A DFT study

Herein, we propose a novel MoS2 supported single Ni and Pb atoms catalyst (Ni/Pd@MoS2), on which the enhanced efficiency of water splitting is confirmed by quantitative density functional theory (DFT) calculations. The Bader charge, electron density difference (EDD) and projected density of state (PDOS) analysis demonstrates that the moderate electron transfer is reached by the synergy of the Ni atom and the Pd atom. As extra channel for excited carrier migration, the present of defect states obviously prolongs the carrier lifetime (143.45 ps). The unique electronic environment contributes to the electronic synergy and spatially separated of the effective active sites, leading the oxygen evolution reaction (OER) and hydrogen evolution reaction (HER) happen smoothly on the Pd and S site, respectively. Our research presents a novel idea for the development of highly efficient diatomic catalysts towards overall water splitting.