摘要
本文通过密度泛函理论研究了多环芳烃(C_(24)S_(12))对常见有毒气体CO的吸附机理。根据C_(24)S_(12)的结构特点,选取C_(24)S_(12)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C_(24)S_(12)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(C_(24)S_(12)) the adsorption mechanism of common poisonous gas CO. Selection, according to the structure characteristics of C_(24)S_(12), 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.
引文
[1]CUI Y J.Adsorption of CH4,N2,CO2 single and multicomponent gas on coal[D].Shanxi:Xian Branch,China Coal Research Institute,2003:1-119.
[2]Dong R H,Pfeffermann M,Skidin D et al.Persulfurated Coronene:A New Generation of“Sulflower”.J Am Chem Soc,2017,139:2168-2171.
[3]许惠英,张建英,王艳花,等.多溴联苯醚定量结构-性质关系的分子表面静电势应用研究[J].环境科学,2008,29(02):398-408.
[4]桑鹏.基于表面静电势参数的定量结构-性质/活性关系研究[D].杭州:浙江大学,2010.
[5]黄建湘.基于分子表面静电势参数的定量结构-性质/活性关系研究[D].杭州:浙江大学,2016.
[6]张永辉,陈亚彬,周凯歌,等.第一性原理研究CO在石墨烯上的吸附[A].中国化学会.中国化学会第26届学术年会理论化学方法和应用分会场论文集[C].中国化学会,2008:1.
[7]何满潮,胡祥星,赵健.基于第一性原理的石墨吸附一氧化碳倾向性研究[J].计算物理,2016,33(6):737-742.
[8]孙建平,缪应蒙,曹相春.基于密度泛函理论研究掺杂Pd石墨烯吸附O2及CO[J].物理学报.2013,62(03):265-272.
[9]秦娟,郭平,赵建飞,等.CH4\H2O在Ca CO3(010)表面吸附的第一性原理研究[J].原子与分子物理学报,2019,36(1):165-172.
[10]Lee Y B,Lee S H,Hwang Y B,et al.Modulating magnetic characteristics of Pt embedded graphene by gasadsorption(N2,O2,NO2,SO2)[J].Applied Surface Science,2014,289:445-449.
[11]Han Y,Liu W,Chen J.DFT simulation of the adsorptionof sodium silicate species on kaolinite surfaces[J].Appl Surf Sci,2016,370:403-409.
[12]TANG Z,WANG X F,WANG L,et al.Stable and metallic borophene nanoribbons from first-pri-nciples calculations[J].Mater Chem C,2016,4:6380-6385.
[13]Ganji M.D,Sharifi N,Ardjmand M,et al.Pt-decorated grapheme as superior media for H2S adsorption:a first-principles study[J].Applied Surface Science,2012,261:697-704.