Abstract: Abstract: In this paper, CO was chosen was research object. Quantum chemical methods were applied, based on density functional theory (DFT), basis set B3LYP/6-311 was selected to simulate different adsorption positions of CO on the coal surface and study the adsorption mechanism. The results showed that: CO could be adsorbed on the coal surface, in the form of physical adsorption, when CO was adsorbed on the carboxyl group, the adsorption energy released was about 151.174kJ/mol, suggesting strong adsorption function between CO and coal surface; however, when CO was adsorbed on other positions of coal surface, the adsorption energy released was negative, indicating that CO need to energy from environment nearby to help its adsorption, in other words, CO could be adsorbed on relatively oxidized coal surface or the coal surface near the high temperature area.

Key words: density functional theory, physical adsorption, simulation