Ab initio GGA+U study of oxygen evolution and oxygen reduction electrocatalysis on the (001) surfaces of lanthanum transition metal perovskites LaBO

Ab initio GGA+U study of oxygen evolution and oxygen reduction electrocatalysis on the (001) surfaces of lanthanum transition metal perovskites LaBO

In this work, we performed density functional theory (DFT) calculations with inclusion of Hubbard U corrections for the transition metal d-electrons, to investigate stability and electrocatalytic activities of the oxygen evolution reaction (OER) and oxygen reduction reaction (ORR) for the ABO3 (A =...

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Bibliographic Details
Main Authors: Lee, Yueh Lin (Contributor), Gadre, milind Jayram (Contributor), Shao-Horn, Yang (Contributor), Morgan, Dane (Contributor)
Other Authors: Massachusetts Institute of Technology. Department of Materials Science and Engineering (Contributor), Massachusetts Institute of Technology. Department of Mechanical Engineering (Contributor), Massachusetts Institute of Technology. Research Laboratory of Electronics (Contributor)
Format: Article
Language:English
Published: Royal Society of Chemistry (Great Britain), 2017-07-11T13:40:39Z.
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