Ultralow Overpotential of Hydrogen Evolution Reaction using Fe-Doped Defective Graphene: A Density Functional Study

被引：27

作者：

Lim, Juhyung ^{[1
]}

Back, Seoin ^{[1
]}

Choi, Changhyeok ^{[1
]}

Jung, Yousung ^{[1
]}

机构：

[1] Korea Adv Inst Sci & Technol, Grad Sch EEWS, 291 Daehakro, Daejeon 34141, South Korea

来源：

CHEMCATCHEM | 2018年 / 10卷 / 19期

基金：

新加坡国家研究基金会;

关键词：

single atom catalysts; hydrogen evolution reaction; density functional theory calculations; SINGLE-ATOM CATALYSTS; INITIO MOLECULAR-DYNAMICS; PLANE-WAVE; CO2; ELECTROREDUCTION; OXYGEN REDUCTION; ENERGY; EFFICIENT; TRANSITION; CARBON; PERFORMANCE;

D O I：

10.1002/cctc.201800635

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We report great promises of single (transition metal) atom catalysts (SACs) anchored to single- and double- vacancy sites of the defective graphene structures for hydrogen evolution reaction (HER). Among 120 candidates with all 3d, 4d, and 5d-block transition metals considered, the inexpensive Fe-based SAC catalyst shows a theoretical overpotential of 5 mV, the lowest value reported to date theoretically or experimentally. With the help of various electronic structural analysis, we reveal that the key to the observed superior HER activity of Fe-based SAC is the enhanced ionicity of bonding between hydrogen and the corresponding SAC and the lack of ensemble effect that causes the *H binding weaker to be nearly at the top of the HER activity volcano.

引用

页码：4450 / 4455

页数：6

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