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单原子催化剂的金属位移性对光催化氧化水的作用

Yin-Xiao Sheng¹, Cun-Biao Lin¹, Zhi-Rui Luo¹

¹H-PSI Computational Chemistry Lab, Institute of Industrial Catalysis, State Key Laboratory Breeding Base of Green-Chemical Synthesis Technology, College of Chemical Engineering, Zhejiang University of Technology, Hangzhou 310032, P.R. China.

The journal of physical chemistry letters

|February 20, 2025

概括

催化部位扩散显著影响水氧化光催化剂. 在HfS2上的显示出位置之间的扩散,改变电子特性和性能,这对于设计高效的单原子催化剂至关重要.

科学领域:

材料科学材料科学材料科学
催化剂是一种催化剂.
计算化学计算化学

背景情况:

光催化剂的合理设计是有效氧化水的关键.
了解催化站点动态对于优化性能至关重要.

研究的目的:

研究单原子过渡金属 (Ni,Pd) 扩散对HfS2对光催化水氧化的影响.
分析扩散如何影响电子结构,电子孔再组合和催化性能.

主要方法:

结合了ab initio非adiabatic分子动力学 (NAMD) 与密度函数理论 (DFT) 的计算.
进行过渡状态计算以确定扩散障碍.
模拟电子结构和计算的电子孔重组时间.

主要成果:

在0.58 eV屏障的H_S和H_Hf位点之间确定了Pd在HfS2上的扩散可能性.
根据Pd吸附点观察到不同的电子特性,产生深层或浅层缺陷状态.
发现的电子孔重组时间为Pd(H_S) / 1T-HfS2的7 ns和Pd(H_Hf) / 1T-HfS2的1.7 ns,而原始HfS2的6.2 ns.
发现Pd(H_S) / 1T-HfS2和Pd(H_Hf) / 1T-HfS2.2之间限制电位的0.08V差异.

结论:

催化部位扩散显著影响单原子催化剂的光催化性能.
单原子催化剂在HfS2上的位置决定了缺陷状态,重组动力学和热力学催化性能.
这项研究提供了对水氧化单原子催化剂的动态行为的洞察.

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