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.
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)
出处
《分子科学学报》
CAS
北大核心
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)。
关键词
多环芳烃
C24S12
吸附能
静电势
态密度
polycyclic aromatic hydrocarbon
C24S12
adsorption energy
electrostatic potential
DOS
