Author(s)

Cao Peisen

Corresponding Author

Cao Peisen

Abstract

Cyclic aromatic hydrocarbons occupy a certain proportion in the high boiling point fractions of petroleum and are difficult to convert. Hydrocracking to lighten polycyclic aromatic hydrocarbons is currently an effective way of conversion. As the first step of catalytic reaction, the adsorption of polycyclic aromatic hydrocarbons (PAHs) on the surface of catalytic materials is of great significance to the subsequent reaction process. In this paper, molecular dynamics and density functional theory (DFT) were used as research tools, and Nano-sized PT clusters were selected as adsorption models. Firstly, the adsorption mode of H2 on Pt clusters was analyzed from the frontier orbital point of view, and the changes of electron distribution of H2 on Pt clusters from physical adsorption to chemical adsorption were compared.

Keywords

Electron action; Hydrogen adsorption and activation; Platinum clusters