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Abstract:
We perform first-principles calculations to investigate whether or not nitrogen is the best dopant in system of Co−X4 embedded graphene (X=N, S, B, and P) electrocatalysts towards hydrogen evolution reaction(HER). Our theoretical results reveal that N, S, B, and P-doped graphene can enhance the catalytic activity toward HER compared with the pristine graphene, and S doped graphene exhibits more favorable performance than N doped graphene, consistent with the experimental results. For the Co−X4 embedded graphene (X=N, S, B, and P), we predict that S may be a promising dopant in graphene supported single atom Co. The rather low hydrogen adsorption free energy (−0.07 eV) and activation energy barrier (0.78 eV) for the rate-determining step, the downshift of the d band center, the enhanced charge density of dz 2 orbital as well as the reduced work function are responsible for the unexpected activity of Co-S4 embedded graphene for HER. Overall, Co-S4 embedded graphene catalyst could be a good candidate for hydrogen evolution reaction. © 2019 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim
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ChemCatChem
ISSN: 1867-3880
Year: 2020
Issue: 2
Volume: 12
Page: 536-543
5 . 6 8 6
JCR@2020
3 . 8 0 0
JCR@2023
ESI HC Threshold:160
JCR Journal Grade:2
CAS Journal Grade:3
Cited Count:
SCOPUS Cited Count: 34
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 1
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