Quantum Chemistry Study On Adsorption Characteristics Of Co, CO₂and CH₄Gas On Coal Surface

The effect of gas molecules and coal surface is the basis of the study of coal and gasmechanism. This paper chooses the three kinds of gas—CO, CO₂and CH₄, applies the quantumchemistry theory, uses the quantum chemistry Gaussian03software packages to simulatemolecular adsorption, it separately calculates the microscopic parameters such as the bondlengths, bond angles, telescopic vibration frequencies and adsorption energies of the respectiveeffect of CO, CO₂and CH₄and coal surface, gets the affinity order of the three kinds of gasadsorbed on coal surface: CO₂>CO>CH₄, and it corresponds with literature study conclusion, itsadsorption energy curve can be well fitted by Origin software. Through studying the adsorptionrule of composite adsorption of CO, CO₂and CH₄on coal surface, this paper gets that theexistence of CO and CH₄affects the absorption of CO₂on coal surface along with the increase ofCO₂molecules, and the CH₄molecules affect more. This paper is known the adsorption rule ofCO, CO₂and CH₄adsorbed on molecular clips of coal surface, so as to achieve the combinationof the macroscopic experimental phenomena, it better improves the theory that coal adsorbs gas.