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The density functional theory (DFT) calculations are performed to study the oxygen reduction reaction (ORR) on M-N2-G (M=Ti, Cu, Mo, Nb and Ru) electrocatalyst surfaces. In order to explain catalytic properties of M-N2-G (M=Ti, Cu, Mo, Nb and Ru) electrocatalysts, adsorption properties of all six intermediates O2, O, OOH, OH, H2O and H2O2 are analyzed. We also calculate the adsorption property of...
Density functional theory calculations are performed to investigate the role of lithium salts regarding the oxygen reduction reaction (ORR) occurred in non-aqueous electrolyte in Li-air batteries. This study is useful to elucidate the influence of ion-conducting lithium salts on ORR kinetics. The Li+-O bonding, binding energy, Gibb's free energy, heat of formation energy, and IR spectra with increase...
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