电化学2021，Vol.27Issue(4)：357-365,9.DOI:10.13208/j.electrochem.210329
ORR催化剂Nim@Pt1Aun-m-1(n=19,38,55,79;m=1,6,13,19)的密度泛函研究
DFT Study of Nim@Pt1Aun-m-1 (n=19,38,55,79;m =1,6,13,19)Core-Shell ORR Catalyst
摘要
Abstract
The slow kinetics of oxygen reduction reaction (ORR) limits the performance of low temperature fuel cells.Thus,it needs to design effective catalysts with low cost.Core-shell clusters (CSNCs) show promising activity because of their size-depen-dent geometric and electronic effects.The ORR activity trend of Nim@Pt1Aun-m-1(n =19,38,55,79;m =1,6,13,19) was studied using the GGA-PBE-PAW methods.The adsorption configurations of *O,*OH and *OOH were optimized and the reaction free energies of four proton electron (H+ + e-) transfer steps were calculated.Using overpotential as a descriptor for the catalytic activity,Ni6@Pt1Au31 was found to be the most active ORR catalyst.Ni1@Pt1Au17,Ni13@Pt1Au41,and Ni19@Pt1Au59 had better activity than pure Pt clusters and Pt(111).Bader charge and DOS data indicate that the single Pt atom embedded on Nim@Aun-m can tune the electronic property of active site,and thus,significantly improve the activity.The present study showed that the single Pt atom embedded on Nim@Aun-m is a rational strategy to design effective core-shell ORR catalysts.关键词
核壳金属团簇/氧还原反应/密度泛函理论/超电势/单原子催化Key words
core-shell metal clusters/oxygen reduction reaction/density functional theory/overpotential/single atom catalysis引用本文复制引用
李文杰,田东旭,杜红,燕希强..ORR催化剂Nim@Pt1Aun-m-1(n=19,38,55,79;m=1,6,13,19)的密度泛函研究[J].电化学,2021,27(4):357-365,9.基金项目
This work was supported by "the Fundamental Re-search Funds for the Central Universities"(DUT20ZD208) and Guangdong Key Laboratory for Hydrogen Energy Technologies (2018B030322005).The authors acknowledge the Supercomputer Center of Dalian University of Technology for providing computing resources. （DUT20ZD208）
