期刊信息
- 刊名： 河北师范大学学报（自然科学版）Journal of Hebei Normal University (Natural Science)
- 主办： 河北师范大学
- ISSN： 1000-5854
- CN： 13-1061/N
- 中国科技核心期刊
- 中国期刊方阵入选期刊
- 中国高校优秀科技期刊
- 华北优秀期刊
- 河北省优秀科技期刊
基于密度泛函理论掺S石墨烯的催化氧还原反应
- 华北电力大学 电气与电子工程学院, 北京 102206
-
DOI：10.13763/j.cnki.jhebnu.nse.2016.01.007
Studies of Catalyzing Oxygen Reduction Reaction of the Graphene Doped with Sulfur Based on Density Functional Theory
摘要/Abstract
摘要：
采用密度泛函理论(DFT)研究了掺S石墨烯催化氧还原反应(ORR)的机理.研究分析了催化剂活性位置,模拟分析了ORR反应路径.结果表明,不同于掺N石墨烯,掺S后ORR反应中间体吸附在硫原子上,而不是近邻的碳原子上.石墨烯掺S后,对吸附OOH和O2中间体的电子转移过程有明显的催化作用,反应遵循4电子路径.
Abstract：
The reaction mechanism of sulfur doped graphene catalyzing oxygen reduction reaction(ORR) is studied using density functional theory (DFT).We studied the active site of the catalyst,and simulated the ORR reaction paths.The results showed that,different from that of N-doped graphene,ORR reaction intermediates of sulfur doped graphene were absorbed on the sulfur atoms,rather than on the neighbor carbon atoms.The doped graphene has obviously catalytic effect on charge transfer of the intermediates when they absorbed OOH and O2,and the reaction follows the four-electronic path.
关键词
Key words：
sulfur doped graphene
;
ORR
;
catalysis
;
DFT
;
adsorption
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