Elham Moharramzadeh Goliaei - Department of Chemistry, K. N. Toosi University of Technology, P.O. Box ۱۵۸۷۵-۴۴۱۶, Tehran, Iran
Seifollah Jalili - Department of Chemistry, K. N. Toosi University of Technology, P.O. Box ۱۵۸۷۵-۴۴۱۶, Tehran, Iran- Computational Physical Sciences Research Laboratory, School of Nano-Science, Institute for Research in FundamentalSciences (IPM), P.O. Box ۱۹۳۹۵-۵۵۳۱, Tehran

By utilizing density functional theory calculations with empirical pair potentials (DFT-D), the catalyticactivity of Ag-based catalysts supported on Nitrogen(N)-doped graphene was studied. It is found that supported pure Agbasedcatalyst shows higher activity in oxygen reduction reaction because of significant decrease in O2 adsorption energyand higher charge transfer to O2, although alloying of Ag cluster with metal in the precense of N-doped graphene sheetshow lower catalytic activity compared to pure silver cluster. All data including adsorption energies, Bader chargeanalyses, PDOS plots and O-O bond lengths suggest that both of these systems can act as an efficient catalyst like Pt/C.

Ag cluster; Oxygen reduction reaction; Bader charge analysis