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Title: In Silico Discovery of New Dopants for Fe-Doped Ni Oxyhydroxide (Ni 1–xFe xOOH) Catalysts for Oxygen Evolution Reaction

Abstract

The oxygen evolution reaction (OER) is critical to efficient water splitting to produce the H 2 fuel for sustainable energy production. Currently, the best non-noble metal OER electrocatalyst in base conditions is the Fe-doped NiOOH (Ni 1–xFe xOOH), with an overpotential of η = 0.4, but much lower values are desired. We use density functional theory to determine the overall mechanism for the OER of Ni 1–xFe xOOH, concluding that promoting radical character on the metal–oxo bond is critical to efficient OER. Then we consider replacing Fe with 17 other transition metals of the Fe, Ru, and Os rows, where we find 3 new promising candidates: Co, Rh, and Ir, which we estimate to have η = 0.27, 0.15, and 0.02, respectively, all very much improved performance compared to Fe, making all three systems excellent candidates for experimental testing.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]
  1. California Inst. of Technology (CalTech), Pasadena, CA (United States)
Publication Date:
Research Org.:
California Inst. of Technology (CalTech), Pasadena, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1467620
Grant/Contract Number:  
SC0004993
Resource Type:
Accepted Manuscript
Journal Name:
Journal of the American Chemical Society
Additional Journal Information:
Journal Volume: 140; Journal Issue: 22; Journal ID: ISSN 0002-7863
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Shin, Hyeyoung, Xiao, Hai, and Goddard, III, William A. In Silico Discovery of New Dopants for Fe-Doped Ni Oxyhydroxide (Ni1–xFexOOH) Catalysts for Oxygen Evolution Reaction. United States: N. p., 2018. Web. doi:10.1021/jacs.8b02225.
Shin, Hyeyoung, Xiao, Hai, & Goddard, III, William A. In Silico Discovery of New Dopants for Fe-Doped Ni Oxyhydroxide (Ni1–xFexOOH) Catalysts for Oxygen Evolution Reaction. United States. doi:10.1021/jacs.8b02225.
Shin, Hyeyoung, Xiao, Hai, and Goddard, III, William A. Fri . "In Silico Discovery of New Dopants for Fe-Doped Ni Oxyhydroxide (Ni1–xFexOOH) Catalysts for Oxygen Evolution Reaction". United States. doi:10.1021/jacs.8b02225. https://www.osti.gov/servlets/purl/1467620.
@article{osti_1467620,
title = {In Silico Discovery of New Dopants for Fe-Doped Ni Oxyhydroxide (Ni1–xFexOOH) Catalysts for Oxygen Evolution Reaction},
author = {Shin, Hyeyoung and Xiao, Hai and Goddard, III, William A.},
abstractNote = {The oxygen evolution reaction (OER) is critical to efficient water splitting to produce the H2 fuel for sustainable energy production. Currently, the best non-noble metal OER electrocatalyst in base conditions is the Fe-doped NiOOH (Ni1–xFexOOH), with an overpotential of η = 0.4, but much lower values are desired. We use density functional theory to determine the overall mechanism for the OER of Ni1–xFexOOH, concluding that promoting radical character on the metal–oxo bond is critical to efficient OER. Then we consider replacing Fe with 17 other transition metals of the Fe, Ru, and Os rows, where we find 3 new promising candidates: Co, Rh, and Ir, which we estimate to have η = 0.27, 0.15, and 0.02, respectively, all very much improved performance compared to Fe, making all three systems excellent candidates for experimental testing.},
doi = {10.1021/jacs.8b02225},
journal = {Journal of the American Chemical Society},
number = 22,
volume = 140,
place = {United States},
year = {2018},
month = {5}
}

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Cited by: 25 works
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Figures / Tables:

Figure 1 Figure 1: Models for NiOOH and Ni1-xFexOOH OER electrocatalysts. (100) slab models with one explicit water layer for (a) γ-NiOOH and (b) γ-Ni1-xFexOOH. Blue, purple, red, white, green and gray atoms indicate Ni4+, Ni3+, O, H, K+, and Fe4+, respectively. Chemical structures for each model surface are shown as insets.more » (Note that the intercalating K+ and H2O are not shown in the insets for clarity.)« less

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Works referencing / citing this record:

A review of transition metal‐based bifunctional oxygen electrocatalysts
journal, April 2019

  • Ibrahim, Kassa B.; Tsai, Meng‐Che; Chala, Soressa A.
  • Journal of the Chinese Chemical Society, Vol. 66, Issue 8
  • DOI: 10.1002/jccs.201900001

Comparison of two water oxidation electrocatalysts by copper or zinc supermolecule complexes based on porphyrin ligand
journal, January 2018

  • Huang, Zhaodi; Zhang, Meixi; Lin, Huan
  • RSC Advances, Vol. 8, Issue 70
  • DOI: 10.1039/c8ra08338j

Unveiling the active sites of Ni–Fe phosphide/metaphosphate for efficient oxygen evolution under alkaline conditions
journal, January 2019

  • Huang, Can; Zou, Ying; Ye, Ya-Qian
  • Chemical Communications, Vol. 55, Issue 53
  • DOI: 10.1039/c9cc03024g

Amorphous multinary phyllosilicate catalysts for electrochemical water oxidation
journal, January 2019

  • Kim, Byunghoon; Kim, Ju Seong; Kim, Hyunah
  • Journal of Materials Chemistry A, Vol. 7, Issue 31
  • DOI: 10.1039/c9ta05599a

    Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.