Ab initio GGA+U study of oxygen evolution and oxygen reduction electrocatalysis on the (001) surfaces of lanthanum transition metal perovskites LaBO₃ (B = Cr, Mn, Fe, Co and Ni).

Abstract

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 = La; B = Cr, Mn, Fe, Co, and Ni) (001) surfaces. We showed… (More)
DOI: 10.1039/c5cp02834e

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@article{Lee2015AbIG, title={Ab initio GGA+U study of oxygen evolution and oxygen reduction electrocatalysis on the (001) surfaces of lanthanum transition metal perovskites LaBO₃ (B = Cr, Mn, Fe, Co and Ni).}, author={Yueh-Lin Lee and Milind Gadre and Yang Shao-Horn and Dane Morgan}, journal={Physical chemistry chemical physics : PCCP}, year={2015}, volume={17 33}, pages={21643-63} }