Local electronic and electrical properties of functionalized graphene nano flakes

Unravelling charge-transfer in Pd to pyrrolic-N bond for superior electrocatalytic performance

“…The choice to graft the graphene sheet with -OH group is to reduce the computational complexity. [40][41][42] Similarly, to model the preferred position of N in the presence of the -OH group we perform a series of calculations in which the substitution of N is done at different positions with respect to the -OH group (Supporting Note 2), which show that when the OH group on the neighboring C-atom has the lowest relative energy (Table S4). Therefore, the adsorption properties of Pd on -OH group N-doped graphene is studied on the model in which the OH group and the doped N-atoms are in the neighboring sites (Supporting Note 2, b).…”