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

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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.
Publisher
WILEY-V C H VERLAG GMBH
Issue Date
2018-10
Language
English
Article Type
Article
Keywords

SINGLE-ATOM CATALYSTS; INITIO MOLECULAR-DYNAMICS; AUGMENTED-WAVE METHOD; PLANE-WAVE; CO2 ELECTROREDUCTION; TRANSITION-METALS; OXYGEN REDUCTION; ENERGY; EFFICIENT; CARBON

Citation

CHEMCATCHEM, v.10, no.19, pp.4450 - 4455

ISSN
1867-3880
DOI
10.1002/cctc.201800635
URI
http://hdl.handle.net/10203/246548
Appears in Collection
EEW-Journal Papers(저널논문)
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