Control of graphene nanoribbon vacancies by Fe and N dopants: Implications for catalysis

摘要

Theoretical calculations were performed to determine the edge effects governing structural and thermodynamic properties of vacancies, N-terminated (pyridinic) vacancies, and Fe/defect complexes in graphene nanoribbons. Fe and N coordinate with vacancies, changing their structure and preferentially stabilizing edge states and thereby facilitating the enhanced accessibility of reactants to potential catalytically active sites. Doping with either N or Fe also has the thermodynamic effect of lowering vacancy formation energies, thus, providing for an enhanced equilibrium concentration of reactive defect states in the graphene nanoribbons.