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为研究CH_4、H_2O、HCl_3种吸附质与煤表面分子作用性能的规律和实质,从微观角度,即吸附时的结合能、键长和Mulliken电子布局理论方面对吸附现象进行了阐述。结果表明:3种分子更易吸附在羟基基团附近,且吸附能大小:HCl>H_2O>CH_4;由键长得出,3种物质的吸附均属于物理吸附;由Mulliken电子布局分布得出,吸附过程中,电子由羟基基团向吸附质分子转移,揭示了煤表面与吸附质相互作用的实质。
In order to study the regularity and essence of molecular functions of CH 4, H 2 O and HCl 3 adsorbents and coal surface molecules, the adsorption phenomena were described from the microscopic point of view, ie, the binding energy, bond length and Mulliken electron layout theory. The results show that the three kinds of molecules are more easily adsorbed near the hydroxyl groups, and the adsorption energy is in the range of: HCl> H_2O> CH_4. From the bond length, the adsorption of the three substances belongs to the physical adsorption. From Mulliken electron distribution distribution, In the process, electrons are transferred from the hydroxyl groups to the adsorbate molecules, revealing the essence of the interaction between the coal surface and the adsorbate.