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To reveal the CO, CO 2 , and O 2 adsorption properties of two bituminous coals at different pressures and temperatures, the molecular unit-cell structures of two types of bituminous coal are constructed (C 1180 H 960 O 120 N 20 and C 1160 H 860 O 80 N 20 ) by Fourier transform infrared (FTIR) spectroscopy. The bituminous coal molecular FTIR spectroscopic curve is calculated by quantum chemistry, and the results are consistent with the experimental curve. The isothermal adsorption curves of the single-component gases CO, CO 2 , and O 2 conform to the Langmuir equation from 20 to 60 °C. The adsorption simulations are mainly performed using grand canonical Monte Carlo (GCMC) methods. The amount of adsorption decreases with increasing temperature at the same pressure, and CO 2 can be the first to reach adsorption saturation at the same temperature. The CO 2 /CO adsorption selectivity for binary gas mixtures has apparent advantages in low-pressure or shallow buried coal seams. The adsorption selectivity of O 2 /CO varying under different pressures is not obvious. The high amount of CO inhibits the adsorption capacity of CO 2 and O 2 . In other words, the effect of injecting CO 2 to control fire extinguishing in bituminous coal seams with high abnormal CO concentrations is not significant., Competing Interests: The authors declare no competing financial interest., (© 2022 The Authors. Published by American Chemical Society.)