First-principles study of the oxygen evolution reaction of lithium peroxide in the lithium-air battery
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Mo-2011-First-principles study of the oxygen evolution.pdf
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Author(s)
Mo, Yifei
Ong, Shyue Ping
Ceder, Gerbrand
Date Issued
November 2011
Journal
Physical Review B
Publisher
American Physical Society (APS)
Citation
Mo, Yifei, Shyue Ong, and Gerbrand Ceder. “First-principles Study of the Oxygen Evolution Reaction of Lithium Peroxide in the Lithium-air Battery.” Physical Review B 84.20 (2011): n. pag. Web. 2 Mar. 2012. © 2011 American Physical Society
Version
Final published version
Abstract
The lithium-air chemistry is an interesting candidate for the next-generation batteries with high specific energy. However, this new battery technology is facing substantial challenges, such as a high overpotential upon charging, poor reversibility, and low power density. Using first-principles calculations, we study the oxygen evolution reaction (OER) on the low-index surfaces of lithium peroxide. The elementary reaction steps and the energy profile of the OER are identified on the low-index surfaces of lithium peroxide. We find that the OER processes are kinetically limited by the high energy barrier for the evolution of oxygen molecules and that the rate of the OER processes is highly dependent on the surface orientation.
MIT Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
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Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
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DOI of Published Version
https://doi.org/10.1103/PhysRevB.84.205446
