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Probing the catalytic activity of m-n_(4−x)O_(x) embedded graphene for the oxygen reduction reaction by density functional theory

引用

Frontiers of chemical Science and Engineering 2021年第5期15卷 1206-1216页

作者： Fan Ge Qingan Qiao Xin chen You Wu State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation Southwest Petroleum UniversityChengdu610500China School of chemistry and materials Science Ludong UniversityYantai264025China center for computational chemistry and molecular Simulation College of Chemistry and Chemical EngineeringSouthwest Petroleum UniversityChengdu610500China Oil&Gas Field Applied chemistry Key Laboratory of Sichuan Province College of Chemistry and Chemical EngineeringSouthwest Petroleum UniversityChengdu610500China

In this work,the detailed oxygen reduction reaction(ORR)catalytic performance of m-n_(4−x)O_(x)(m=Fe,co,and ni;x=1−4)has been explored via the detailed density functional theory *** results suggest that the formation energy of m-n_(4−x)O_(x)shows a good linear relationship with the number of doped O *** adsorption manner of O_(2)on m-n_(4−x)O_(x)changed from end-on(x=1 and 2)to side-on(x=3 and 4),and the adsorption strength gradually *** on the results for binding strength of ORR intermediates and the Gibbs free energy of ORR steps on the studied catalysts,we screened out two highly active ORR catalysts,namely co-n_(3)O_(1)and ni-n_(2)O_(2),which possess very small overpotentials of 0.27 and 0.32 V,*** activities are higher than the precious Pt *** structure analysis reveals one of the reasons for the higher activity of co-n_(3)O_(1)and ni-n_(2)O_(2)is that they have small energy gaps and moderate highest occupied molecular orbital energy ***,the results of the density of states reveal that the O doping can improve the electronic structure of the original catalyst to tune the adsorption of the ORR intermediates.

关键词： m-n-c catalyst oxygen doping oxygen reduction reaction catalytic activity density functional theory

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