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Title: Transition-metal single atoms in nitrogen-doped graphenes as efficient active centers for water splitting: a theoretical study

Abstract

A triple-coordinated Co exhibits high catalytic activity toward HER with a calculated hydrogen adsorption free energy of −0.01 eV, and a quadruple-coordinated Co shows excellent catalytic performance toward OER with a low computed overpotential of −0.39 V.

Authors:
ORCiD logo [1];  [2]; ORCiD logo [3]; ORCiD logo [4];  [2]
  1. School of Chemical Engineering, Sichuan University, Chengdu, China, Materials Science Division
  2. Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, California, USA
  3. State Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, Xi’an, China
  4. School of Chemical Engineering, Sichuan University, Chengdu, China
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1491783
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics Journal Volume: 21 Journal Issue: 6; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Zhou, Yanan, Gao, Guoping, Li, Yan, Chu, Wei, and Wang, Lin-Wang. Transition-metal single atoms in nitrogen-doped graphenes as efficient active centers for water splitting: a theoretical study. United Kingdom: N. p., 2019. Web. doi:10.1039/C8CP06755D.
Zhou, Yanan, Gao, Guoping, Li, Yan, Chu, Wei, & Wang, Lin-Wang. Transition-metal single atoms in nitrogen-doped graphenes as efficient active centers for water splitting: a theoretical study. United Kingdom. doi:10.1039/C8CP06755D.
Zhou, Yanan, Gao, Guoping, Li, Yan, Chu, Wei, and Wang, Lin-Wang. Wed . "Transition-metal single atoms in nitrogen-doped graphenes as efficient active centers for water splitting: a theoretical study". United Kingdom. doi:10.1039/C8CP06755D.
@article{osti_1491783,
title = {Transition-metal single atoms in nitrogen-doped graphenes as efficient active centers for water splitting: a theoretical study},
author = {Zhou, Yanan and Gao, Guoping and Li, Yan and Chu, Wei and Wang, Lin-Wang},
abstractNote = {A triple-coordinated Co exhibits high catalytic activity toward HER with a calculated hydrogen adsorption free energy of −0.01 eV, and a quadruple-coordinated Co shows excellent catalytic performance toward OER with a low computed overpotential of −0.39 V.},
doi = {10.1039/C8CP06755D},
journal = {Physical Chemistry Chemical Physics},
issn = {1463-9076},
number = 6,
volume = 21,
place = {United Kingdom},
year = {2019},
month = {2}
}

Journal Article:
Free Publicly Available Full Text
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Works referenced in this record:

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