多环芳烃(C_(24)S_(12))对CO气体吸附性能的理论研究
|
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.
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.
[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.