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The CO 2 /CH 4 competitive adsorption behaviors in bituminous coal before and after oxidation are investigated by the density functional theory. It is found that coal oxidation can decrease the adsorption energy of CO 2 and CH 4 on the functional groups. There exists a critical distance when CO 2 and CH 4 are adsorbed on the functional groups. The effects of different functional groups (−N–, −S–, −HS, −OH) of coal on adsorption characteristics are also evaluated. The interaction between CO 2 and the −N– functional group is strongest among these functional groups. The adsorption performance under different CO 2 /CH 4 ratios is examined. The displacement of CH 4 will be enhanced at a higher CO 2 /CH 4 molar ratio. Meanwhile, the grand canonical Monte Carlo simulation is carried out to analyze the effect of the coal density change caused by oxidation on CO 2 /CH 4 competitive adsorption. The evaluation of the coal oxidation effect on CO 2 /CH 4 competitive adsorption characteristics is helpful for an understanding of the gas adsorption mechanism in coal seams, which is beneficial to the development of CO 2 -enhanced coalbed methane recovery.
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Hu et al. (2020) studied this question.
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