煤表面与CH_4,CO_2相互作用的量子化学研究  

The quantum chemical study on the coal surface interacting with CH_4 and CO_2

作　　者：降文萍[1] 崔永君[1] 张群[1] 李育辉[1] 

机构地区：[1]煤炭科学研究总院西安分院,陕西西安710054

出　　处：《煤炭学报》2006年第2期237-240,共4页Journal of China Coal Society

基　　金：国家重点基础研究发展规划"973"基金资助项目(2002CB211703);国家自然科学基金资助项目(40372073)

摘　　要：利用量子化学从头计算方法研究了煤表面与CH4,CO2分子间的作用能,发现二者在煤表面的吸附都属于物理吸附,且煤表面对CO2分子的吸附势阱远大于对CH4分子吸附势阱,说明CO2在煤表面的吸附更稳定,从而在微观上解释了煤对CO2吸附能力大于对CH4的实验现象.The interactions of coal surface with CH4 or C02 were studied by the ab initio quantum chemistry method. The results showed that the adsorptions of CH4 and C02 on coal surface are attributed to the physical adsorption, and the adsorption potential energy of CO2 is much larger than that of CH4, which indicates that CO2 is more easily adsorbed on coal surface. It also explains the phenomena of CO2 adsorption capacity on coal surface is larger than that of CH4.

关 键 词：煤 CH4 CO2 吸附 从头计算 

分 类 号：TQ530[化学工程—煤化学工程]