Herein, we propose a novel MoS supported single Ni and Pb atoms catalyst (Ni/Pd@MoS), 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.

中文翻译：

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通过双金属单 Ni 和 Pd 原子装饰 MoS2 提高光催化整体水分解性能：DFT 研究

在此，我们提出了一种新型MoS2负载的单Ni和Pb原子催化剂（Ni/Pd@MoS2），通过定量密度泛函理论（DFT）计算证实了其水分解效率的提高。 Bader电荷、电子密度差（EDD）和投影态密度（PDOS）分析表明，适度的电子转移是通过Ni原子和Pd原子的协同作用实现的。作为受激载流子迁移的额外通道，缺陷态的存在明显延长了载流子寿命（143.45 ps）。独特的电子环境有助于电子协同作用和有效活性位点的空间分离，导致析氧反应（OER）和析氢反应（HER）分别在Pd和S位点上顺利发生。我们的研究提出了开发高效双原子催化剂以实现整体水分解的新思路。