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Ultralow Overpotential of Hydrogen Evolution Reaction using Fe‐Doped Defective Graphene: A Density Functional Study
Author(s) -
Lim Juhyung,
Back Seoin,
Choi Changhyeok,
Jung Yousung
Publication year - 2018
Publication title -
chemcatchem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.497
H-Index - 106
eISSN - 1867-3899
pISSN - 1867-3880
DOI - 10.1002/cctc.201800635
Subject(s) - overpotential , graphene , vacancy defect , catalysis , transition metal , density functional theory , hydrogen , chemical physics , atom (system on chip) , materials science , doping , chemistry , nanotechnology , computational chemistry , crystallography , optoelectronics , electrode , organic chemistry , computer science , embedded system , electrochemistry
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.