节点文献

煤表面与CH₄,CO₂相互作用的量子化学研究

The quantum chemical study on the coal surface interacting with CH₄ and CO₂

推荐 CAJ下载
PDF下载
不支持迅雷等下载工具，请取消加速工具后下载。

【Author】 JIANG Wen-ping~1,CUI Yong-jun~(1,2),ZHANG Qun~1,LI Yu-hui~1(1.Xi’an Branch,China Coal Research Institute,Xi’an 710054,China;2.Institute of Process Engineering,Chinese Academy of Sciences,Beijing 100080,China)

【机构】煤炭科学研究总院西安分院；煤炭科学研究总院西安分院陕西西安710054；陕西西安710054；中国科学院过程工程研究所；北京100080；

【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.更多还原

【Abstract】 The interactions of coal surface with CH₄ or CO₂ were studied by the ab initio quantum chemistry method.The results showed that the adsorptions of CH₄ and CO₂ 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.更多还原