A density functional theory study of catalytic oxygen reduction reaction on Co-CoO(111)

Understanding the mechanism and synergistic interaction of cobalt-based electrocatalysts containing nitrogen-doped carbon for 4 e− ORR

“…Density functional theory (DFT) calculations in combination with the computational hydrogen electrode (CHE) were employed to calculate the electronic structures of different intermediates and provide experimental guidance and explain the reaction mechanism. 7,38,51 In the CHE, the free energy of the proton and electron pair numerically corresponds to the Gibbs free energy of hydrogen under standard conditions (PH = 0, p = 1 atm, T = 298 K), and thus the term SHE is oen used interchangeably with the CHE. 51 The electrocatalytic activity of emerging catalysts has been evaluated extensively by using density functional theory as a descriptor.…”

“…7,38,51 In the CHE, the free energy of the proton and electron pair numerically corresponds to the Gibbs free energy of hydrogen under standard conditions (PH = 0, p = 1 atm, T = 298 K), and thus the term SHE is oen used interchangeably with the CHE. 51 The electrocatalytic activity of emerging catalysts has been evaluated extensively by using density functional theory as a descriptor. The variation in Gibbs free energy determines the spontaneity of the reaction.…”

“…It also accurately determines the limiting potential (U L ) under different reaction conditions. 51 During the ORR, the variation in the Gibbs free energy of the different steps determines the overpotential (h) of the reaction. The calculated free energies of the transition states, which were determined using density functional theory, showed no difference in both media, i.e., acidic and alkaline media, at the xed reversible hydrogen electrode (RHE) scale.…”