全硫化多环芳烃C24S12对CO,NO和NO2吸附性能的理论研究  

Theoretical study on the adsorption properties of CO,NO,and NO by CS

作　　者：边江鱼 高靖萱 王昊天 段明杰 牛华周 BIAN Jiang-yu;GAO Jing-xuan;WANG Hao-tian;DUAN Ming-jie;NIU Hua-zhou(College of Chemistry,Changchun Normal University,Changchun 130032,China)

机构地区：[1]长春师范大学化学学院,吉林长春130032

出　　处：《分子科学学报》2020年第6期516-520,I0006,共6页Journal of Molecular Science

基　　金：长春师范大学自然科学基金资助项目(长师大自然合字[2020]第005号)。

摘　　要：本文采用密度泛函理论研究了全硫化多环芳烃C24S12对3种常见有害气体CO,NO和NO2的吸附机理.结果表明:C24S12分子的B环位置为最佳吸附位置,对CO,NO和NO2的最大吸附能分别为-0.146,-0.142和-0.175 eV.静电势分析表明CO和NO以O原子朝向C24S12分子边缘的平行方式吸附时吸附能最大,而NO2分子则以N原子朝向C24S12分子平面的垂直方式吸附时吸附最稳定.态密度分析显示C24S12分子与被吸附气体分子之间未形成化学键,均为较强的物理吸附.The density functional theory was employed to study the adsorption mechanism of CO,NO,and NO2 on C24S12.The results show that the B ring of the C24S12 molecule is the best adsorption position for these three gas molecules.The maximum adsorption energy is-0.146,-0.142 and-0.175 eV for CO,NO,and NO2,respectively.Electrostatic potential analysis shows that CO and NO are preferentially adsorbed on the top of the C24S12 molecule in parallel with the O atom pointing to the edge of the molecular plane,while the maximum adsorption energy is obtained when NO2 is adsorbed vertically with the N atom facing the C24S12 molecule plane.Density of states analysis shows that there are no chemical bonds between the C24S12 molecule and the adsorbed gas molecules,indicating strong physical adsorption.

关 键 词：多环芳烃 C24S12 吸附能 静电势 态密度 

分 类 号：O641[理学—物理化学]