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

Zhou, Yanan; Gao, Guoping; Kang, Jun; Chu, Wei; Wang, Lin-Wang

doi:10.1039/C9NR05991A

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

Journal Article · Thu Oct 10 00:00:00 EDT 2019 · Nanoscale

DOI:https://doi.org/10.1039/C9NR05991A· OSTI ID:1566897

^[1]; Gao, Guoping ^[2]; Kang, Jun ^[2]; ^[3]; Wang, Lin-Wang ^[2]

School of Chemical Engineering, Sichuan University, Chengdu, China, Materials Science Division
Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, USA
School of Chemical Engineering, Sichuan University, Chengdu, China

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.

View Accepted Manuscript (Publisher)

Sponsoring Organization:: USDOE

OSTI ID:: 1566897

Journal Information:: Nanoscale, Journal Name: Nanoscale Journal Issue: 39 Vol. 11; ISSN NANOHL; ISSN 2040-3364

Publisher:: Royal Society of Chemistry (RSC)Copyright Statement

Country of Publication:: United Kingdom

Language:: English

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