Open AccessIn Silico Discovery of New Dopants for Fe-Doped Ni Oxyhydroxide (Ni1–xFexOOH) Catalysts for Oxygen Evolution Reaction
Author(s) -
Hyeyoung Shin,
Hai Xiao,
William A. Goddard
Publication year - 2018
Publication title -
journal of the american chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 7.115
H-Index - 612
eISSN - 1520-5126
pISSN - 0002-7863
DOI - 10.1021/jacs.8b02225
Subject(s) - overpotential , oxygen evolution , chemistry , catalysis , electrocatalyst , water splitting , dopant , transition metal , density functional theory , inorganic chemistry , doping , chemical engineering , computational chemistry , electrochemistry , materials science , organic chemistry , electrode , optoelectronics , photocatalysis , engineering
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 x OOH), 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 x OOH, 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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