[3E01-11] Surface Science / Chemical Property (SS2)

11:30 AM - 11:45 AM JST(2:30 AM - 2:45 AM UTC)

[3E10] Oxygen reduction reaction on single-atom Pt adsorbed on graphene edges in vacuum and solvent

*Beatriz Andrea Choi Tan¹, Yoshitada Morikawa¹, Ikutaro Hamada¹ (1. University of Osaka (Japan))

The oxygen reduction reaction (ORR) was modeled on structures of edge-adsorbed single atom Pt on armchair, zigzag, and flake graphene obtained using global optimization. In the adsorption study of ORR intermediates, the overpotential obtained was comparable to that of Pt(111), suggesting single-atom Pt adsorbed on graphene edges may be suitable candidates for ORR catalysts. To recreate experimental conditions, the effect of a solvent environment was also introduced using the ESM-RISM method.

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