DFT-Based Study on Oxygen Adsorption on Defective Graphene-Supported Pt Nanoparticles

Abstract

The structural and electronic properties of Pt13 nanoparticles adsorbed on monovacancy defective graphene have been determined to understand oxygen adsorption on Pt nanoparticles based upon density functional theory predictions using the generalized gradient approximation. We demonstrate that a monovacancy site of graphene serves a key role as an anchoring point for Pt13 nanoparticles, ensuring their stability on defective graphene surfaces and suggesting their enhanced catalytic activity toward the interaction with O2. Strong hybridization of the Pt13 nanoparticle with the sp2 dangling bonds of neighboring carbon atoms near the monovacancy site leads to the strong binding of the Pt13 nanoparticle on defective graphene (−7.45 eV in adsorption energy). Upon both adsorption of the Pt13 nanoparticle on defective graphene and O2 on Pt13–defective graphene, strong charge depletion of the Pt atom at the interfaces of Pt–C and Pt–O2 is observed. Pt13 nanoparticles are able to donate charge to both defective grap...