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

Abstract

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 LaNiO 3 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 LaNiO 3.

Authors:
ORCiD logo [1];  [2];  [1];  [1]
  1. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Mechanical Engineering
  2. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Materials Science and Engineering
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory-National Energy Research Scientific Computing Center
Sponsoring Org.:
USDOE
OSTI Identifier:
1484256
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Physical Chemistry Letters; Journal Volume: 9; Journal Issue: 7
Country of Publication:
United States
Language:
English

Citation Formats

Yoo, Jong Suk, Liu, Yusu, Rong, Xi, and Kolpak, Alexie M. Electronic Origin and Kinetic Feasibility of the Lattice Oxygen Participation During the Oxygen Evolution Reaction on Perovskites. United States: N. p., 2018. Web. doi:10.1021/acs.jpclett.8b00154.
Yoo, Jong Suk, Liu, Yusu, Rong, Xi, & Kolpak, Alexie M. Electronic Origin and Kinetic Feasibility of the Lattice Oxygen Participation During the Oxygen Evolution Reaction on Perovskites. United States. doi:10.1021/acs.jpclett.8b00154.
Yoo, Jong Suk, Liu, Yusu, Rong, Xi, and Kolpak, Alexie M. Tue . "Electronic Origin and Kinetic Feasibility of the Lattice Oxygen Participation During the Oxygen Evolution Reaction on Perovskites". United States. doi:10.1021/acs.jpclett.8b00154.
@article{osti_1484256,
title = {Electronic Origin and Kinetic Feasibility of the Lattice Oxygen Participation During the Oxygen Evolution Reaction on Perovskites},
author = {Yoo, Jong Suk and Liu, Yusu and Rong, Xi and Kolpak, Alexie M.},
abstractNote = {Density functional theory is employed to investigate the electronic origin and feasibility of surface lattice oxygen (Osurf) participation during the oxygen evolution reaction (OER) on perovskites. Osurf participation occurs via the nonelectrochemical pathway in which adsorbed atomic oxygen (O*) diffuses from the transition-metal site to the oxygen site, and then Osurf shifts out of the surface plane to react with O* to form Osurf–O* and a surface oxygen vacancy. The different thermodynamic driving forces of Osurf participation on LaMO3-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.},
doi = {10.1021/acs.jpclett.8b00154},
journal = {Journal of Physical Chemistry Letters},
number = 7,
volume = 9,
place = {United States},
year = {Tue Mar 06 00:00:00 EST 2018},
month = {Tue Mar 06 00:00:00 EST 2018}
}