Identification of the active sites in sulfur-doped graphene for oxygen reduction reaction: The keyrole of dissociated O2 adsorption

被引：8
作者：
Li, Yang [1 ]
He, Chunyang [1 ]
Zhang, Lixin [1 ]
机构：
[1] Nankai Univ, Sch Phys, Tianjin 300071, Peoples R China
来源：
SOLID STATE COMMUNICATIONS | 2017年 / 267卷
基金：
美国国家科学基金会;
关键词：
Sulfur-doped graphene; Oxygen reduction reaction; Active sites; Confinement effect; METAL-FREE ELECTROCATALYSTS; INITIO MOLECULAR-DYNAMICS; FUEL-CELLS; CARBON NANOTUBES; NITROGEN; TRANSITION; BATTERIES;
D O I：
10.1016/j.ssc.2017.09.005
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
Sulfur (S) doping in graphene is studied using first-principles calculations. The S dopants can assume various configurations such as graphitic-S, pyridinic-S, and pyrrolic-S, and prefer to locate at the graphene edges. Oxygen molecules (O-2) can be adsorbed on the S dopants at the edges, but with much larger adsorption energies than required for catalyzing the oxygen reduction reaction. We found an energetically favored three-pyridinic-S cluster in bulk graphene, on which the O-2 adsorption energies are much reduced and comparable to that on the Pt (111) surface. This is due to a confinement effect, which could be considered a key rule in doping graphene for potential applications.
引用
收藏
页码：33 / 38
页数：6
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