How can Pt-free catalysts act as an efficient catalyst?
کد مقاله : 1344-PHYSCHEM20
الهام محرم زاده گلیائی *1، سیف اله جلیلی2
1دانشگاه صنعتی خواجه نصیرالدین طوسی
2دانشگاه خواجه نصیر
چکیده مقاله:
By utilizing density functional theory calculations with empirical pair potentials (DFT-D), the catalytic activity of Ag-based catalysts supported on Nitrogen(N)-doped graphene was studied. It is found that supported pure Ag-based catalyst shows higher activity in oxygen reduction reaction because of significant decrease in O2 adsorption energy and higher charge transfer to O2, although alloying of Ag cluster with metal in the precense of N-doped graphene sheet show lower catalytic activity compared to pure silver cluster. All data including adsorption energies, Bader charge analyses, PDOS plots and O-O bond lengths suggest that both of these systems can act as an efficient catalyst like Pt/C.
کلیدواژه ها:
Ag cluster; Oxygen reduction reaction; Bader charge analysis.
وضعیت : مقاله برای ارائه به صورت پوستر پذیرفته شده است