Role of bonding filling on HER/OER/ORR multifunctional catalytic activity in transition-metals-doped PdPX(X=S,Se,Te)

作     者：Hai-Hua Huang Wei Li Cheng-Chao Hu Xue-Qin Sun Lin-Guo Lu Xiao-Feng Fan 

作者机构：School of Materials Science and EngineeringLaboratory of Sensitive Materials and DevicesShandong Department of EducationLiaocheng University School of Environmental and Material EngineeringYantai University Department of PhysicsUniversity of Puerto Rico Key Laboratory of Automobile Materials (Jilin University)Ministry of EducationCollege of Materials Science and EngineeringJilin University 

出 版 物：《Rare Metals》 (稀有金属(英文版))

年 卷 期：2024年第43卷第10期

页      面：5126-5140页

核心收录：

学科分类：081705[工学-工业催化] 08[工学] 0817[工学-化学工程与技术] 080502[工学-材料学] 0805[工学-材料科学与工程（可授工学、理学学位）] 

基　　金：financially supported by the National Natural Science Foundation of China (No. 12204215) Shandong Provincial Natural Science Foundation, China (Nos. ZR2022ME030 and ZR2021QA026) 

主　　题：Density functional theory Electrocatalyst Two-dimensional PdPX Water splitting 

摘      要：The development of stable and highly efficien multifunctional electrocatalysts for the hydrogen evolution reaction （HER）,oxygen reduction reaction （ORR） and oxygen evolution reaction （OER） are essential for the efficient conversion and storage of renewable *** significant advantages of single-atom catalysts,such as strong metal slab interactions,unsaturated coordination and efficient atomic utilization,have opened new avenues for designing multifunctional ***,based on density functional theory,a single atom doped PdPX system was designed as a multifunctional electrocatalyst,which demonstrated the synergistic effect between defects and transition metal atoms and led to enhanced catalytic *** results showed that PdPS/PdPSe with P/X vacancy,PdPTe with P/Pd vacancy and Co/Rh/Ir@PdPX exhibited promising HER ***@PdPS（Se）,with an overpotential of 0.56（0.44） V,was predicted to be a promising OER ***,Rh（Ir）@PdPS（Se）catalysts exhibited efficient catalytic properties for ORR Besides,Co@PdPS（Se）,Rh（Ir）@PdPSV（S）,Co@PdP-SeV（Se）and Ir@PdPSV（S）-1exihibited multifunctional catalytic performance with moderate ***,the origin of catalytic activity was revealed by using the crystal orbital Hamilton populations *** a strong adsorption system,proper filling of the anti-bonding state can increase the energy of the system,weaken the adsorption strength,and facilitate the desorption of intermediates Conversely,augmenting bonding states can enhance its adsorption *** findings provide theoretica guidance for the design and fabrication of novel multifunctional electrocatalysts in terms of filling of bondingstate.