文献类型：期刊文献

英文题名：First-Principles Study on Nitrobenzene-Doped Graphene as a Metal Free Electrocatalyst for Oxygen Reduction Reaction

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

第一作者：Jiao, Menggai

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]Univ Chinese Acad Sci, Beijing 100049, 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：2016

卷号：120

期号：16

起止页码：8804-8812

外文期刊名：JOURNAL OF PHYSICAL CHEMISTRY C

收录：;EI(收录号：20162002390445);Scopus(收录号：2-s2.0-84966454928);WOS:【SCI-EXPANDED(收录号:WOS:000375521700040)】；

基金：The authors thank the National Natural Science Foundation of China for financial support (Grant Nos.: 21203174, 21221061, 21273219) and Natural Science Foundation of Jilin Province (Nos. 20130522141JH, 20150101012JC). We are grateful to Computing Center of Jilin Province and Computing Center of Jilin University for essential support. We also thank the financial support from Department of Science and Technology of Sichuan Province.

语种：英文

外文关键词：Calculations - Electrocatalysts - Electrolytic reduction - Graphene - Molecular oxygen - Nitrobenzene

摘要：The electrocatalyst, nitrobenzene molecular doped graphene, for the oxygen reduction reaction (ORR) is investigated by the first-principles calculations. We find that zigzag edge (Z), doped armchair edge (NBA), and the opposite-side edge of doped zigzag nanoribbon (NBZ-2) are three active centers that contribute to the efficient catalytic performance. Our calculations suggest that such excellent electrocatalytic properties originate from the induced high asymmetry spin density and charge redistribution. The calculated onsite potentials are -0.13, -0.43, and -0.11 V for Z, NBA, and NBZ-2, which are close to the experimental values of -0.20 V on NBG and -0.24 V on graphene. We also find that the electrocatalytic activity and the tolerance of methanol depend on the doped configurations. Therefore, the carefully controllable synthesis is highly expected to further improve the ORR activity of nitrobenzene-doped graphene.