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Title: Computational screening of transition-metal single atom doped C 9 N 4 monolayers as efficient electrocatalysts for water splitting

Abstract

Ni@C 9 N 4 performs as a promising bifunctional electrocatalyst with N and Ni atoms as the catalytic active sites for HER and OER, with calculated hydrogen adsorption Gibbs free energy (Δ G H* ) of −0.04 eV and OER overpotential ( η OER ) of 0.31 V.

Authors:
ORCiD logo [1];  [2];  [2]; ORCiD logo [3];  [2]
  1. School of Chemical Engineering, Sichuan University, Chengdu, China, Materials Science Division
  2. Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, USA
  3. School of Chemical Engineering, Sichuan University, Chengdu, China
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1566897
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Nanoscale
Additional Journal Information:
Journal Name: Nanoscale Journal Volume: 11 Journal Issue: 39; Journal ID: ISSN 2040-3364
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Zhou, Yanan, Gao, Guoping, Kang, Jun, Chu, Wei, and Wang, Lin-Wang. Computational screening of transition-metal single atom doped C 9 N 4 monolayers as efficient electrocatalysts for water splitting. United Kingdom: N. p., 2019. Web. doi:10.1039/C9NR05991A.
Zhou, Yanan, Gao, Guoping, Kang, Jun, Chu, Wei, & Wang, Lin-Wang. Computational screening of transition-metal single atom doped C 9 N 4 monolayers as efficient electrocatalysts for water splitting. United Kingdom. doi:10.1039/C9NR05991A.
Zhou, Yanan, Gao, Guoping, Kang, Jun, Chu, Wei, and Wang, Lin-Wang. Thu . "Computational screening of transition-metal single atom doped C 9 N 4 monolayers as efficient electrocatalysts for water splitting". United Kingdom. doi:10.1039/C9NR05991A.
@article{osti_1566897,
title = {Computational screening of transition-metal single atom doped C 9 N 4 monolayers as efficient electrocatalysts for water splitting},
author = {Zhou, Yanan and Gao, Guoping and Kang, Jun and Chu, Wei and Wang, Lin-Wang},
abstractNote = {Ni@C 9 N 4 performs as a promising bifunctional electrocatalyst with N and Ni atoms as the catalytic active sites for HER and OER, with calculated hydrogen adsorption Gibbs free energy (Δ G H* ) of −0.04 eV and OER overpotential ( η OER ) of 0.31 V.},
doi = {10.1039/C9NR05991A},
journal = {Nanoscale},
number = 39,
volume = 11,
place = {United Kingdom},
year = {2019},
month = {10}
}

Journal Article:
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