Electronic Origin and Kinetic Feasibility of the Lattice Oxygen Participation During the Oxygen Evolution Reaction on Perovskites

Yoo, Jong Suk; Liu, Yusu; Rong, Xi; Kolpak, Alexie M.

doi:10.1021/acs.jpclett.8b00154

Title: Electronic Origin and Kinetic Feasibility of the Lattice Oxygen Participation During the Oxygen Evolution Reaction on Perovskites

Journal Article · Tue Mar 06 00:00:00 EST 2018 · Journal of Physical Chemistry Letters

DOI:https://doi.org/10.1021/acs.jpclett.8b00154· OSTI ID:1484256

^[1]; Liu, Yusu ^[2]; Rong, Xi ^[1]; Kolpak, Alexie M. ^[1]

Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Mechanical Engineering
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Materials Science and Engineering

Density functional theory is employed to investigate the electronic origin and feasibility of surface lattice oxygen (O_surf) participation during the oxygen evolution reaction (OER) on perovskites. O_surf participation occurs via the nonelectrochemical pathway in which adsorbed atomic oxygen (O*) diffuses from the transition-metal site to the oxygen site, and then O_surf shifts out of the surface plane to react with O* to form O_surf–O* and a surface oxygen vacancy. The different thermodynamic driving forces of O_surf participation on LaMO_3-δ (M = Ni, Co, and Cu) are explained by the changes in the oxidation state of the transition-metal site throughout the reaction. We show that Osurf participation on LaNiO₃ cannot be hindered by Osurf protonation in the OER potential range. By including the coverage effect and utilizing the implicit solvent model, we finally show that lattice oxygen mechanism is more feasible than the conventional mechanism for OER on LaNiO₃.

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Research Organization:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE

OSTI ID:: 1484256

Journal Information:: Journal of Physical Chemistry Letters, Vol. 9, Issue 7; ISSN 1948-7185

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 46 works

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