Theoretical Study of the Deposition of Pt Clusters on Defective Hexagonal Boron Nitride (h-BN) Sheets: Morphologies, Electronic Structures, and Interactions with O

Abstract

Recent studies have shown that two-dimensional nanomaterials can serve as excellent candidates for the support of metal nanoparticles, thus rendering them to have potential applications for developing novel electrocatalysts in the oxygen reduction reaction (ORR). In this work, by performing density functional theory calculations, we investigate the structural and electronic properties of Pt clusters deposited on several defective hexagonal boron nitride (h-BN) sheets as well as their interaction with O that is closely related to the electrocatalytic activity of these composites in ORR. As compared with the pristine h-BN sheet, we find that the binding strength of Pt clusters on defective h-BN sheets is significantly enhanced, which is attributed to their strong hybridization with the sp2 dangling bonds at the vacancy site. Thus, the point defect on h-BN sheets plays a key role on anchoring Pt clusters, ensuring their high stability. More importantly, the interfacial interaction can effectively modify the ...