Prospects of Spin Catalysis on Spin-Polarized Graphene Heterostructures

Extreme points on potential energy surfaces of Ni adatom on free-standing graphene and top:fcc and hcp:fcc graphene/Ni(111) heterostructures in different spin states were studied using periodic boundary conditions density functional theory approach. It was found that the spin states of the substrates strongly influence the energy of the Ni adatom extreme points on potential energy surface by decreasing (top:fcc heterostructure) or increasing (hcp:fcc heterostructure) the total energies of η1, η1′, and η2 Ni adatom coordinations on graphene. This phenomenon offers unique possibilities to control the potential energy surfaces of transition metal adatoms and promote surface chemical reactions using induced spin polarization of graphene substrates.