First-Principles Modeling of Oxygen Adsorption on Ag-Doped LaMnO3 (001) Surface

Abstract

By means of the DFT method, oxygen adsorption was calculated on the Ag-doped MnO2and LaO-terminated LaMnO3 (001) surfaces. The catalytic effect of Ag-doping is shown by a comparison of adsorption energies, electron charge redistribution and interatomic distances for doped and undoped surfaces. Ag adsorption on MnO2 terminated surface increases the adsorption energy for both atomic and molecular oxygen. This increases their surface concentrations and could improve the fuel cell cathode efficiency. The opposite effect takes place at the LaO terminated surface. Due to large adsorption energies, adsorbed oxygen atoms are immobile and the oxygen reduction reaction rate is controlled by concentration and mobility of oxygen vacancies

Segregation and interdiffusion processes in perovskites: a review of recent advances

“…Adsorption of Ag on the MnO 2 -terminated surface increases the adsorption energy for both atomic and molecular oxygen. 96 Vlcek L. et al 97 applied the principles of statistical inference and applied statistical mechanical models to solve the inverse problem of deriving the effective interatomic interactions responsible for element segregation in La 0.625 Ca 0.375 MnO 3 thin lms, Fig. 3A.…”

“…Adsorption of Ag on the MnO 2 -terminated surface increases the adsorption energy for both atomic and molecular oxygen. 96…”