Charge transfer, bonding conditioning and solvation effect in the activation of the oxygen reduction reaction on unclustered graphitic-nitrogen-doped graphene

Abstract

The monodentate associative chemisorption of molecular oxygen on unclustered graphitic-nitrogen-doped graphene requires two nitrogen dopants per activated molecule. Significant charge transfers from regions corresponding to distant nitrogen-dopants, the presence of a nitrogen-dopant adjacent to the carbon atom acting as an active site, which favours its transition from a sp2 hybridization state to sp3, and the solvation effect turn the investigated mechanism to a favourable process.