In Silico Discovery of New Dopants for Fe-Doped Ni Oxyhydroxide (Ni1–xFexOOH) Catalysts for Oxygen Evolution Reaction

Shin, Hyeyoung; Xiao, Hai; Goddard, III, William A.

doi:10.1021/jacs.8b02225

Title: In Silico Discovery of New Dopants for Fe-Doped Ni Oxyhydroxide (Ni_1–xFe_xOOH) Catalysts for Oxygen Evolution Reaction

Journal Article · 11 May 2018 · Journal of the American Chemical Society

DOI: https://doi.org/10.1021/jacs.8b02225 · OSTI ID:1467620

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California Inst. of Technology (CalTech), Pasadena, CA (United States)

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 (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.

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Research Organization:: California Institute of Technology (CalTech), Pasadena, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0004993

OSTI ID:: 1467620

Journal Information:: Journal of the American Chemical Society, Vol. 140, Issue 22; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 248 works

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