不同吸附质与煤表面分子作用的理论模拟

Theory Simulation of Function between Different Adsorbates and Coal Surface Molecules

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。

To research the regulation and essence of function between three different adsorbates, such as CH4, H2O,HCl, and coal surface molecules,the article will state adsorbed phenomenons from microcosmic angles,which are adsorption energies,bond length and MuIliken electronic distribution. Results show：three molecules adsorb to the near of hydroxy group easier, and adsorption energies：HCl〉 H2O〉CH4; three molecules＇ adsorption belongs to physical adsorption from bond length; in the process of adsorption,electrons transfer from hydroxy group to adsorption molecules,which proclaims the function＇s essence between adsorbates and coal surface molecules.