Density functional theory study on the adsorption of CS2 and COS on the γ-Al2O3 surface

• 1、Key Laboratory of Coal Science and Technology, Minisitry of Education and Shanxi Province, Taiyuan University of Technology, Taiyuan 030024
• 2、Research Institute of Special Chemicals, Taiyuan University of Technology, Taiyuan 030024

Abstract：CS2 and COS are organic sulfur-containing compounds that often appears in coal gas. Trace of CS2 and COS not only affects the environment, but also provides economic problems within the down stream processes. Al2O3 is a widely used desulfurizer. Adsorption of molecules on surfaces is a fundamental step for the chemical reaction between gaseous and solid states. The adsorption of CS2 and COS on the γ-Al2O3(110) surface has been studied using the density functional theory method. It can be concluded that the most stable adsorption configuration for CS2 is three atoms in CS2 interacting with the Al-O-Al bond, respectively, and a (COS2)2- species is formed. The adsorption energy is 107.98 kJomol-1; the most stable adsorption structure for COS is that the S-C bond in COS interacting with the Al-O bond in Al2O3 with an adsorption energy of 99.99 kJomol-1. The partial density of state and Mulliken net charge show that there is a strong interaction between small molecules and theγ-Al2O3(110) surface.

Keywords： Physical chemistry adsorption CS2 COS γ-Al2O3 surface