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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

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:
Grant/Contract Number:
SC0004993
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)
Research Org:
California Inst. of Technology (CalTech), Pasadena, CA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1467620

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., 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. 2018. "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.
@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}
}