The growth pattern of Pt(n) (n=1-6) clusters on pentagonal B2C monolayer support: A computational study
Abstract
Using dispersion-corrected density functional theory (DFT-D), we systematically investigated the growth pattern of small platinum (Pt) clusters on pentagonal B2C (penta-B2C). Firstly we calculated the bonding energy of the single Pt atoms on (2x2), (3x3) and (4x4) penta-B2C supercells, and chose (3x3) penta-B2C for the subsequent simulations.
Secondly we confirmed that the single Pt atom on penta-B2C is stable. And then we stepwise investigated the growth pattern of Pt clusters.
The result indicates that the Pt(1), Pt(2) and Pt(4) clusters on penta-B2C are stable, and the single Pt atom on penta-B2C is the most stable structure. Based on the analysis of the electronic structure and the frontier molecular orbitals, the Pt(1), Pt(2) and Pt(4) clusters on penta-B2C have the potential to be used as the efficient catalysts.