期刊
CHEMCATCHEM
卷 13, 期 9, 页码 2303-2310出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cctc.202001713
关键词
Oxygen Reduction Reaction; Density Functional Theory; Cobalt; Single Atom Catalyst; Doping
资金
- National Key Research and Development Program of China [2018YFB1502700]
The study systematically investigates the influence of non-metal elements doping (B, N, Si, P, S) on the ORR catalytic activity of Co-gN(4) based on density functional theory. It is found that different doping elements have different effects on the ORR process, with P and S doping showing a promotion effect on the ORR activity.
Single atom catalysts (SACs) show a great attraction towards the oxygen reduction reaction (ORR) owing to its advantage in overcoming the cost issue of fuel cell because of its high utilization, low cost and great CO tolerance. However, theoretical investigation on the influences of different doping on the ORR catalytic activity of Co SACs has not been systematically performed. In this regard, the influences of non-metal-elements doping (B, N, Si, P, S) on the ORR catalytic activity of Co-gN(4) is well explored based on density functional theory (DFT). The rate-limiting step for the ORR on Co-gN(4) is the formation of OOH. When the doping content of B increases, the adsorption on Co site becomes weaker which limits the occurrence of 4e(-) ORR process. N doping shows a weak promotion on the ORR process on Co site. The Si site next to N can be poisoned by OH. The P site next to N will be poisoned by O at high potential and OH at low potential. The S site next on N would be poisoned by O. It is revealed that the ORR process on Co site can be promoted when the carbon next to N is replaced by Si/P/S by promoting the rate-limiting step.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据