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To investigate the adsorption mechanism of CO 2  and CH 4  with oxygen-containing functional groups in coal, the structural models of coal with different functional groups of carboxyl, hydroxyl, carbonyl, and ether bonds were constructed using Materials Studio software, and the adsorption isotherms, heat of adsorption, adsorption energy, energy distribution, and adsorption configurations of CO 2  and CH 4  adsorbed by different functional group structures were analyzed using the giant regular GCMC method. The results showed that the presence of carboxyl, hydroxyl, and carbonyl functional groups will promote the adsorption of CO 2  by coal, and the intermolecular interaction energies of the model with the addition of carboxyl, hydroxyl, and carbonyl groups, and CO 2  increased by 70.37%, 33.67%, and 14.26%, respectively. The order of the adsorption strength of the five structures is: AC-COOH &gt; AC-OH &gt; AC-O &gt; AC &gt; AC-OCH 3 , which indicates that the influence of oxygen-containing functional groups on the adsorption performance of CO 2  by coal mainly depends on polarity. The presence of carboxyl, hydroxyl, and carbonyl functional groups weakens the adsorption of CH 4  on coal, and the interaction energy between the model and gas molecules with the addition of carboxyl, hydroxyl, carbonyl, and ether bonds reduced by 41.83%, 36.14%, 26.22%, and 80.21%, respectively. The order of the adsorption strength of the five structures is: AC &gt; AC-O &gt; AC-OH &gt; AC-COOH &gt; AC-OCH 3 , which indicates that the effect of oxygen-containing functional groups on the adsorption of CH 4  on coal mainly depends on hydrophobicity; the introduction of ether-bonded functional groups does not favor the adsorption of CO 2  and CH 4  molecules on coal. It indicates that the ether bond has a certain repulsive effect on CO 2  and CH 4  molecules. In different functionalized coal structures with the same carbon atom skeleton, there are different adsorption capacities for CH 4  as well as CO 2 , but in the same functionalized structure, the adsorption magnitude relationship is CO 2  &gt; CH 4 , indicating that the coal body structure interacts with CO 2  more than CH 4 .

Simulation study on the adsorption characteristics of CO 2 and CH 4 by oxygen-containing functional groups on coal surface