TUNING THE CATALYTIC PROPERTY OF Pt/GRAPHENE USING SMALL ORGANIC MOLECULE

We attempt to detect the possibility to modify the catalytic property of Pt/graphene using small organic molecule. Results of density functional theory calculations show that ssDNA segment and L-leucine modify the electron transfer at the interface, changing the electronic property and redox property of Pt/graphene catalyst system. L-leucine promotes electron transfer from Pt and increases the HOMO and LUMO of L-Pt/G system, while ssDNA segment lessens electron transfer from Pt and increases the HOMO and LUMO. With such electronic properties, L-leucine is beneficial to enhance the activity of Pt/graphene for catalytic á-dehydrogenation of ethanol while ssDNA fragment has adverse effects on the catalyzed á-dehydrogenation of ethanol. Reults will favour the design of active next-generation catalyst based on metal/graphene composite for novel applications.