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In silico discovery of new dopants for Fe-doped Ni oxyhydroxide (Ni_(1-x)Fe_xOOH) catalysts for oxygen evolution reaction

Shin, Hyeyoung and Xiao, Hai and Goddard, William A., III (2018) In silico discovery of new dopants for Fe-doped Ni oxyhydroxide (Ni_(1-x)Fe_xOOH) catalysts for oxygen evolution reaction. Journal of the American Chemical Society, 140 (22). pp. 6745-6748. ISSN 0002-7863. doi:10.1021/jacs.8b02225.

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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–x)Fe_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–x)Fe_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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URLURL TypeDescription Information
Shin, Hyeyoung0000-0001-6694-7895
Xiao, Hai0000-0001-9399-1584
Goddard, William A., III0000-0003-0097-5716
Alternate Title:In silico discovery of new dopants for Fe-doped Ni oxyhydroxide (Ni1-xFexOOH) catalysts for oxygen evolution reaction
Additional Information:© 2018 American Chemical Society. Received: February 25, 2018; Published: May 11, 2018. This work was supported by the JCAP, a DOE Energy Innovation Hub, supported through the Office of Science of the U.S. Department of Energy under Award No. DE-SC0004993. The quantum mechanics (QM) calculations used the resources of the Extreme Science and Engineering Discovery Environment (XSEDE) which is supported by National Science Foundation grant number ACI-1053575. The authors declare no competing financial interest.
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Department of Energy (DOE)DE-SC0004993
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Issue or Number:22
Record Number:CaltechAUTHORS:20180511-100334050
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Official Citation:In Silico Discovery of New Dopants for Fe-Doped Ni Oxyhydroxide (Ni1–xFexOOH) Catalysts for Oxygen Evolution Reaction. Hyeyoung Shin, Hai Xiao, and William A. Goddard, III. Journal of the American Chemical Society 2018 140 (22), 6745-6748. DOI: 10.1021/jacs.8b02225
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:86362
Deposited By: George Porter
Deposited On:14 May 2018 16:01
Last Modified:15 Nov 2021 20:37

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