Transition metal clusters with precise numbers of atoms anchored on graphdiyne as multifunctional electrocatalysts for OER/ORR/HER:a computational study  

作　　者：Xin-Yang Liu Jing-Wei Liu Gang Li Jing-Xiang Zhao 

机构地区：[1]College of Chemistry and Chemical Engineering,Harbin Normal University,Harbin 150025,China

出　　处：《Rare Metals》2024年第7期3107-3117,共11页稀有金属（英文版）

基　　金：financially supported by Fundamental Research Funds for Heilongjiang Province universities (No.2021-KYYWF-0184);Harbin Normal University Graduate Student Innovation Project (No.HSDSSCX2023-30)。

摘　　要：Subnanometer metal clusters play an increasingly important role in heterogeneous catalysis due to their high catalytic activity and selectivity.In this work,by means of the density functional theory(DFT) calculations,the catalytic activities of transition metal clusters with precise numbers of atoms supported on graphdiyne(TM_(1-4)@GDY,TM=V,Cr,Mn,Fe,Co,Ni,Cu,Ru,Rh,Pd,Ir,Pt) were investigated for oxygen evolution reactions(OER),oxygen reduction reactions(ORR) and hydrogen evolution reactions(HER).The computed results reveal that the Pd_(2),Pd_(4) and Pt_(1) anchored graphdiyne can serve as trifunctional catalysts for OER/ORR/HER with the overpotentials of 0.49/0.37/0.06,0.45/0.33/0.12 and 0.37/0.43/0.01 V,respectively,while Pd_(1) and Pt_(2)@graphdiyne can exhibit excellent catalytic performance for water splitting(OER/HER) with the overpotentials of 0.55/0.17 and 0.43/0.03 V.In addition,Ni_(1) and Pd_(3) anchored GDY can perform as bifunctional catalysts for metal-air cells(OER/ORR) and fuels cells(ORR/HER) with the overpotentials of 0.34/0.32 and 0.42/0.04 V,respectively.Thus,by precisely controlling the numbers of atoms in clusters,the TM_(1-4) anchored graphdiyne can serve as promising multifunctional electrocatalysts for OER/ORR/HER,which may provide an instructive strategy to design catalysts for the energy conversation and storage devices.

关 键 词：Density functional theory Graphdiyne Single-cluster catalysts Multifunctional electrocatalysts OVERPOTENTIAL 

分 类 号：TQ426[化学工程]