Ab Initio Simulation Explains the Enhancement of Catalytic Oxygen Evolution on CaMnO 3
Abstract
Experimental results have shown promising catalytic activity for the oxygen evolution reaction (OER) on the perovskite-type material CaMnO3. Through density functional theory investigations, we study the OER mechanism on CaMnO3, on the basis of a thermodynamic stability approach. Our results reveal that the formation of Mn vacancies caused by the solubility of Mn enhances lattice oxygen activity, which then reduces the energy of the adsorbate *OOH and therefore loosens the lower overpotential limit predicted from the “scaling relationship”. This effect suggests that, by doping manganite oxides with soluble elements, we could enhance their OER catalytic activities due to the high surface lattice oxygen activity induced by surface metal ion vacancies.
- Authors:
-
[1];
[1];
[1]
- Univ. of Pennsylvania, Philadelphia, PA (United States). Dept. of Chemistry
- Wuhan Univ. (China). State Key Lab of Advanced Technology for Materials Synthesis and Processing
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1485473
- Grant/Contract Number:
- FG02-07ER15920
- Resource Type:
- Accepted Manuscript
- Journal Name:
- ACS Catalysis
- Additional Journal Information:
- Journal Volume: 8; Journal Issue: 3; 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
Citation Formats
Qiu, Tian, Tu, Bingtian, Saldana-Greco, Diomedes, and Rappe, Andrew M. Ab Initio Simulation Explains the Enhancement of Catalytic Oxygen Evolution on CaMnO 3. United States: N. p., 2018.
Web. doi:10.1021/acscatal.7b03987.
Qiu, Tian, Tu, Bingtian, Saldana-Greco, Diomedes, & Rappe, Andrew M. Ab Initio Simulation Explains the Enhancement of Catalytic Oxygen Evolution on CaMnO 3. United States. https://doi.org/10.1021/acscatal.7b03987
Qiu, Tian, Tu, Bingtian, Saldana-Greco, Diomedes, and Rappe, Andrew M. Tue .
"Ab Initio Simulation Explains the Enhancement of Catalytic Oxygen Evolution on CaMnO 3". United States. https://doi.org/10.1021/acscatal.7b03987. https://www.osti.gov/servlets/purl/1485473.
@article{osti_1485473,
title = {Ab Initio Simulation Explains the Enhancement of Catalytic Oxygen Evolution on CaMnO 3},
author = {Qiu, Tian and Tu, Bingtian and Saldana-Greco, Diomedes and Rappe, Andrew M.},
abstractNote = {Experimental results have shown promising catalytic activity for the oxygen evolution reaction (OER) on the perovskite-type material CaMnO3. Through density functional theory investigations, we study the OER mechanism on CaMnO3, on the basis of a thermodynamic stability approach. Our results reveal that the formation of Mn vacancies caused by the solubility of Mn enhances lattice oxygen activity, which then reduces the energy of the adsorbate *OOH and therefore loosens the lower overpotential limit predicted from the “scaling relationship”. This effect suggests that, by doping manganite oxides with soluble elements, we could enhance their OER catalytic activities due to the high surface lattice oxygen activity induced by surface metal ion vacancies.},
doi = {10.1021/acscatal.7b03987},
journal = {ACS Catalysis},
number = 3,
volume = 8,
place = {United States},
year = {Tue Jan 30 00:00:00 EST 2018},
month = {Tue Jan 30 00:00:00 EST 2018}
}
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