Abstract: In order to study the influence of the chemical structure of coal measure rock on the gas adsorption performance, taking the coal and rock samples of Shaqu No.1 Mine as the research object, the structure of coal and rock was analyzed from the microscopic point of view by using the experimental characterization methods such as inductively coupled plasma mass spectrometry, X-ray diffraction spectroscopy and Raman spectroscopy. Meanwhile, based on the theoretical calculation of DFT, Gaussian16 was used for molecular simulation to study the influence of coal and rock structure on the gas adsorption performance from the molecular point of view. The results show that L5 limestone contains a lot of organic matter and has a certain adsorption capacity for gas, while sandstone has a low adsorption capacity for gas, and coal has a much higher adsorption capacity for gas than L5 limestone. At the same time, the effect of chemical bond on gas adsorption is as follows: benzene ring > ether bond >Si=O>Al-O>CO₃²->H-O.