文献类型：期刊文献

英文题名：Doped fullerene as a metal-free electrocatalyst for oxygen reduction reaction: A first-principles study

作者：Wang, Ying[1];Jiao, Menggai[1,3];Song, Wei[2];Wu, Zhijian[1]

第一作者：Wang, Ying

通讯作者：Wang, Y[1];Wu, ZJ[1]

机构：[1]Chinese Acad Sci, Changchun Inst Appl Chem, State Key Lab Rare Earth Resource Utilizat, Changchun 130022, Peoples R China;[2]Xinxiang Univ, Phys & Elect Engn Dept, Xinxiang 453003, Peoples R China;[3]Nankai Univ, Collaborat Innovat Ctr Chem Sci & Engn Tianjin, Computat Ctr Mol Sci,Natl Inst Adv Mat,Inst New E, Sch Mat Sci & Engn,Tianjin Key Lab Met & Mol Base, Tianjin 300350, Peoples R China

第一机构：Chinese Acad Sci, Changchun Inst Appl Chem, State Key Lab Rare Earth Resource Utilizat, Changchun 130022, Peoples R China

通讯机构：[1]corresponding author), Chinese Acad Sci, Changchun Inst Appl Chem, State Key Lab Rare Earth Resource Utilizat, Changchun 130022, Peoples R China.

年份：2017

卷号：114

起止页码：393-401

外文期刊名：CARBON

收录：;EI(收录号：20165203191879);Scopus(收录号：2-s2.0-85007198717);WOS:【SCI-EXPANDED(收录号:WOS:000393249600044)】；

基金：This work is supported by the National Natural Science Foundation of China (21503210, 21521092, 21673220), Jilin Province Natural Science Foundation (20150101012JC) and Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (the second phase). Part of the computational time is supported by the Performance Computing Center of Jilin University and Changchun Normal University.

语种：英文

外文关键词：Catalyst activity - Defects - Doping (additives) - Electrocatalysts - Electrolytic reduction - Fuel cells - Fullerenes - Oxygen

摘要：The heteroatom-doped fullerene is systematically studied as an electrocatalyst for oxygen reduction reaction (ORR) on the cathode of fuel cells under the alkaline and acid conditions. Nitrogen-doped Co, i.e. C59N, can facilitate the ORR process and it is a promising candidate for efficient ORR electrocatalysts. The intrinsic Cat also possesses a high catalytic activity, which is different from graphene and is probably attributed to the curvature or pentagon defect of fullerene. We deduce that the curvature and pentagon defect are important factors to tune the catalytic ability. The fitted activity volcano diagram shows that the best achievable ORR activity of the heteroatom-doped fullerene, in the thermodynamic viewpoint, appears at Delta G(*OH) = 0.25 eV, which could be realized by dual or three-element-doping of C-60 cage. The estimated standard equilibrium potential values are -0.52 and 0.25 V in alkaline and acid medium, respectively. Since the catalytic activity of the doped fullerenes depends on their IP and E-gap, here we provide a simple and easy method, by measuring the IP and Egap, to roughly evaluate the catalytic ability of designed catalysts. This is vital to guide the design of new ORR catalysts with high catalytic activity and durability. (C) 2016 Elsevier Ltd. All rights reserved.