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First principles calculations of oxygen reduction reaction at fuel cell cathodes
(Elsevier B.V., 2020)
The efficiency of solid oxide fuel cells (SOFC) depends critically on materials, in particular for the cathode where the oxygen reduction reaction (ORR) occurs. Typically, mixed conducting perovskite ABO3-type materials ...
First-Principles Modeling of Oxygen Adsorption on Ag-Doped LaMnO3 (001) Surface
(Springer Nature Switzerland AG, 2020)
The density functional theory (DFT) method has been used to calculate oxygen adsorption on the Ag-doped MnO2- and LaO-terminated (001) LaMnO3 surfaces. The catalytic effect of Ag doping is revealed by comparison of the ...
Oxygen evolution reaction on a N-doped Co0.5-terminated Co3O4 (001) surface
(De Gruyter, Latvian Academy of Sciences, 2020)
Recent experimental findings suggest that the catalytic activity of Co3O4 for oxygen evolution reaction (OER) could be improved by nitrogen doping. We present preliminary OER modelling on a N-doped Co3O4 surface, with ...