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Title: Role of Lattice Oxygen Participation in Understanding Trends in the Oxygen Evolution Reaction on Perovskites

Abstract

Here, this study demonstrates the importance of considering lattice oxygen participation in understanding trends in the oxygen evolution reaction (OER) on ABO 3 ( A = lanthanum or strontium, B = transition metal) perovskites. Using density functional theory, we show that the lattice oxygen mechanism (LOM) can lead to higher OER activity than the conventional adsorbate evolving mechanism (AEM) by minimizing the thermodynamically required overpotential. We also show that the OER activity volcano for AEM is universal for all perovskites, whereas that for LOM depends on the identity of the A cation in ABO 3. This explains experimental observations that perovskites such as Pr 0.5Ba 0.5CoO 3-$δ$ and SrCoO 3-$δ$ show higher OER activities than the conventionally predicted optimum compounds such as LaNiO 3 and SrCoO 3. Furthermore, we show that LOM is preferred to AEM in achieving bifunctional catalysts capable of promoting both OER and ORR. Using our overall activity volcano, we finally suggest several candidate materials that are predicted to be highly active for OER via LOM.

Authors:
ORCiD logo [1];  [1];  [2];  [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 (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE
OSTI Identifier:
1543700
Resource Type:
Accepted Manuscript
Journal Name:
ACS Catalysis
Additional Journal Information:
Journal Volume: 8; Journal Issue: 5; Journal ID: ISSN 2155-5435
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; chemistry; oxygen evolution; perovskite; lattice oxygen; reaction mechanism; activity volcano; density functional theory

Citation Formats

Yoo, Jong Suk, Rong, Xi, Liu, Yusu, and Kolpak, Alexie M. Role of Lattice Oxygen Participation in Understanding Trends in the Oxygen Evolution Reaction on Perovskites. United States: N. p., 2018. Web. doi:10.1021/acscatal.8b00612.
Yoo, Jong Suk, Rong, Xi, Liu, Yusu, & Kolpak, Alexie M. Role of Lattice Oxygen Participation in Understanding Trends in the Oxygen Evolution Reaction on Perovskites. United States. doi:10.1021/acscatal.8b00612.
Yoo, Jong Suk, Rong, Xi, Liu, Yusu, and Kolpak, Alexie M. Tue . "Role of Lattice Oxygen Participation in Understanding Trends in the Oxygen Evolution Reaction on Perovskites". United States. doi:10.1021/acscatal.8b00612. https://www.osti.gov/servlets/purl/1543700.
@article{osti_1543700,
title = {Role of Lattice Oxygen Participation in Understanding Trends in the Oxygen Evolution Reaction on Perovskites},
author = {Yoo, Jong Suk and Rong, Xi and Liu, Yusu and Kolpak, Alexie M.},
abstractNote = {Here, this study demonstrates the importance of considering lattice oxygen participation in understanding trends in the oxygen evolution reaction (OER) on ABO3 (A = lanthanum or strontium, B = transition metal) perovskites. Using density functional theory, we show that the lattice oxygen mechanism (LOM) can lead to higher OER activity than the conventional adsorbate evolving mechanism (AEM) by minimizing the thermodynamically required overpotential. We also show that the OER activity volcano for AEM is universal for all perovskites, whereas that for LOM depends on the identity of the A cation in ABO3. This explains experimental observations that perovskites such as Pr0.5Ba0.5CoO3-$δ$ and SrCoO3-$δ$ show higher OER activities than the conventionally predicted optimum compounds such as LaNiO3 and SrCoO3. Furthermore, we show that LOM is preferred to AEM in achieving bifunctional catalysts capable of promoting both OER and ORR. Using our overall activity volcano, we finally suggest several candidate materials that are predicted to be highly active for OER via LOM.},
doi = {10.1021/acscatal.8b00612},
journal = {ACS Catalysis},
number = 5,
volume = 8,
place = {United States},
year = {2018},
month = {4}
}

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Cited by: 13 works
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Figures / Tables:

Scheme 1 Scheme 1: Illustration of the competition between the adsorbate evolution mechanism (AEM) and lattice-oxygen participation mechanism (LOM).

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Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.