“School of Nano-Sciences”
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| Paper IPM / Nano-Sciences / 14840 |
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| Abstract: | |||||||
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An Ag8 cluster deposited on three different types of nitrogen (N)-doped graphene was studied using density functional theory calculations with empirical pair potentials (DFT-D). Among the different kinds of N-doped graphene, the pyridinic-N3 (P-N3) type can act as the
best anchor position to stabilize Ag8. In addition, it is found that supported Ag8 clusters
show higher activity in oxygen reduction reaction compared to unsupported clusters due
to significant decrease in O2 adsorption energy and higher charge transfer to O2. Electron
transfer from Ag to O2 leads to the elongation of the OeO bond, which facilitates the
breaking of this bond in the oxygen reduction reaction. All results suggest that N-doped
graphene support can play a significant role in the chemical reactivity of a Ag8 cluster in
oxygen reduction reaction.
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