文献类型：期刊文献

英文题名：Boron-Doped C3N Monolayer as a Promising Metal-Free Oxygen Reduction Reaction Catalyst: A Theoretical Insight

作者：He, Bingling[1];Shen, Jiansheng[1];Ma, Dongwei[2];Lu, Zhansheng[3];Yang, Zongxian[3]

第一作者：赫丙玲

通讯作者：Ma, DW[1]

机构：[1]Xinxiang Univ, Coll Phys & Elect Engn, Xinxiang 453003, Peoples R China;[2]Anyang Normal Univ, Sch Phys, Anyang 455000, Peoples R China;[3]Henan Normal Univ, Coll Phys & Mat Sci, Xinxiang 453007, Peoples R China

第一机构：新乡学院物理与电子工程学院

通讯机构：[1]corresponding author), Anyang Normal Univ, Sch Phys, Anyang 455000, Peoples R China.

年份：2018

卷号：122

期号：35

起止页码：20312-20322

外文期刊名：JOURNAL OF PHYSICAL CHEMISTRY C

收录：;EI(收录号：20183705793577);Scopus(收录号：2-s2.0-85052896308);WOS:【SCI-EXPANDED(收录号:WOS:000444355400027)】；

基金：This work is supported by the National Natural Science Foundation of China (grant nos. 11704005, 11747089, and U1504108) and the National Natural Science Foundation of Henan Province (grant no. 162300410172).

语种：英文

外文关键词：Boron - Catalyst activity - Electrolytic reduction - Electronic structure - Metals - Oxygen - Renewable energy resources

摘要：Active metal-free catalysts for the oxygen reduction reaction (ORR) are extremely desired for the renewable energy technology. In this study, the ORR on the B-doped C3N monolayer in the acid environment has been investigated by using the first-principle calculations. It is found that the formation of the B-doped C3N monolayer is highly exothermic. The ORR on the B-doped C3N monolayer proceeds through the four-electron pathway. For the doped C3N monolayer with B replacing N, the ORR prefers to proceed by first forming an OOH intermediate and then reducing OOH to OH + OH. The reduction of OH + OH to H2O + OH is the rate-determining step with an energy barrier of 1.05 eV, and the formation of the second H2O is the potential-determining step with an overpotential of 0.60 V. However, the doped C3N monolayer with B replacing C has a low catalytic activity toward the ORR compared with the former, the underlying mechanism for which has been explored based on the electronic structure analysis. Our study suggests that B-doped C3N nanostructures hold great potential as efficient metal-free catalysts for the ORR, which deserve further experimental investigation.