摘要
本文通过密度泛函理论研究了多环芳烃(C24S12)对常见有毒气体CO的吸附机理。根据C24S12的结构特点,选取C24S12表面的三种吸附位置,即:洞位、顶位、桥位。在不同位置上又分别考虑了CO的垂直和平行两种情况。结果表明:CO分子在洞位平行吸附C24S12平面的次环(CO分子键中心正对环中心)时吸附能最低,吸附最稳定。
Based on the density functional theory studies the polycyclic aromatic hydrocarbons (C24S12) the adsorption mechanism of common poisonous gas CO. Selection, according to the structure characteristics of C24S12, three adsorption on the surface of the position, namely: the hole, the top bits, the bridge. In different positions and considering the vertical and parallel CO respectively two cases. The results showed that the adsorption molecules in a parallel plane of secondary loop (CO molecular bond center is on the ring center) adsorption to the lowest, the most stable adsorption.
作者
唐晓欢
贾圣慧
高靖萱
牛华周
董芮伊
李宇航
边江鱼
Tang Xiaohuan;Jia Shenghui;Gao Jingxuan;Niu Huazhou;Dong Ruiyi;Li Yuhang;Bian Jiangyu(J Changchun Normal University, Institute of Chemistry, Changchun 130032, China)
出处
《广东化工》
CAS
2019年第12期20-21,共2页
Guangdong Chemical Industry
基金
吉林省“大学生创新创业训练计划”项目(2018063)
关键词
多环芳烃
C24S12
CO
吸附能
静电势
polycyclic aromatic hydrocarbons
C24S12
CO
adsorption energy
electrostatic potential
