First-principles study of oxygen evolution reaction on Ni3Fe-layered double hydroxides surface with different oxygen coverage

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First-principles study of oxygen evolution reaction on Ni3Fe-layered double hydroxides surface with different oxygen coverage. / Zhao, Xiuping; Xiong, Xuya; Duan, Xinxuan; Xu, Yan; Li, Yaping.

In: Molecular Catalysis , Vol. 490, 110957, 2020.

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Zhao, Xiuping ; Xiong, Xuya ; Duan, Xinxuan ; Xu, Yan ; Li, Yaping. / First-principles study of oxygen evolution reaction on Ni3Fe-layered double hydroxides surface with different oxygen coverage. In: Molecular Catalysis . 2020 ; Vol. 490.

Bibtex

@article{84e48deda467403a960063c3735dc7c6,
title = "First-principles study of oxygen evolution reaction on Ni3Fe-layered double hydroxides surface with different oxygen coverage",
abstract = "The oxygen evolution reaction performance was studied in the different oxygen coverage on the 110 surface of Ni3Fe-layered double hydroxides by the first-principles. The OER activities on three O covered surfaces were compared with clean surface. The three different O covered surfaces included (i)1/4 monolayer O covered, (ii) 1/2 monolayer O covered, (iii) 3/4 monolayer O covered surface. The computed overpotential (η) on the four cases followed the order: 1/4 monolayer < clean < 1/2 monolayer < 3/4 monolayer. And the overpotential of the active site has the following order 1/4 monolayer Fe < 1/4 monolayer Ni. By calculating the partial density of states and Bader charge on the O covered surface, it was found that 1/4 monolayer O covered surface combined with the formation OH easily. Based on the above analysis, the 1/4 monolayer O covered Ni3Fe-layered double hydroxides surface exhibited better OER catalytic performance than that of the clean surface in the OER cycle.",
keywords = "First-principles, NiFe-layered double hydroxides, Oxygen coverage, Oxygen evolution reaction, Theory overpotential",
author = "Xiuping Zhao and Xuya Xiong and Xinxuan Duan and Yan Xu and Yaping Li",
year = "2020",
doi = "10.1016/j.mcat.2020.110957",
language = "English",
volume = "490",
journal = "Molecular Catalysis ",
issn = "2468-8231",
publisher = "Elsevier BV",

}

RIS

TY - JOUR

T1 - First-principles study of oxygen evolution reaction on Ni3Fe-layered double hydroxides surface with different oxygen coverage

AU - Zhao, Xiuping

AU - Xiong, Xuya

AU - Duan, Xinxuan

AU - Xu, Yan

AU - Li, Yaping

PY - 2020

Y1 - 2020

N2 - The oxygen evolution reaction performance was studied in the different oxygen coverage on the 110 surface of Ni3Fe-layered double hydroxides by the first-principles. The OER activities on three O covered surfaces were compared with clean surface. The three different O covered surfaces included (i)1/4 monolayer O covered, (ii) 1/2 monolayer O covered, (iii) 3/4 monolayer O covered surface. The computed overpotential (η) on the four cases followed the order: 1/4 monolayer < clean < 1/2 monolayer < 3/4 monolayer. And the overpotential of the active site has the following order 1/4 monolayer Fe < 1/4 monolayer Ni. By calculating the partial density of states and Bader charge on the O covered surface, it was found that 1/4 monolayer O covered surface combined with the formation OH easily. Based on the above analysis, the 1/4 monolayer O covered Ni3Fe-layered double hydroxides surface exhibited better OER catalytic performance than that of the clean surface in the OER cycle.

AB - The oxygen evolution reaction performance was studied in the different oxygen coverage on the 110 surface of Ni3Fe-layered double hydroxides by the first-principles. The OER activities on three O covered surfaces were compared with clean surface. The three different O covered surfaces included (i)1/4 monolayer O covered, (ii) 1/2 monolayer O covered, (iii) 3/4 monolayer O covered surface. The computed overpotential (η) on the four cases followed the order: 1/4 monolayer < clean < 1/2 monolayer < 3/4 monolayer. And the overpotential of the active site has the following order 1/4 monolayer Fe < 1/4 monolayer Ni. By calculating the partial density of states and Bader charge on the O covered surface, it was found that 1/4 monolayer O covered surface combined with the formation OH easily. Based on the above analysis, the 1/4 monolayer O covered Ni3Fe-layered double hydroxides surface exhibited better OER catalytic performance than that of the clean surface in the OER cycle.

KW - First-principles

KW - NiFe-layered double hydroxides

KW - Oxygen coverage

KW - Oxygen evolution reaction

KW - Theory overpotential

UR - http://www.scopus.com/inward/record.url?scp=85083732216&partnerID=8YFLogxK

U2 - 10.1016/j.mcat.2020.110957

DO - 10.1016/j.mcat.2020.110957

M3 - Journal article

AN - SCOPUS:85083732216

VL - 490

JO - Molecular Catalysis

JF - Molecular Catalysis

SN - 2468-8231

M1 - 110957

ER -