| 活性炭酚羟基和羧基对二苯并噻吩吸附作用的分子模拟研究 |
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| 引用本文： | 高宇,杜旭东,卞杨燕,崔群,王海燕,姚虎卿.活性炭酚羟基和羧基对二苯并噻吩吸附作用的分子模拟研究[J].计算机与应用化学,2011,28(10). |
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| 作者姓名： | 高宇 杜旭东 卞杨燕 崔群 王海燕 姚虎卿 |
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| 作者单位： | 南京工业大学化学化工学院,江苏,南京,210009 |
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| 摘 要： | 采用密度泛函理论计算酚羟基、羧基和二苯并噻吩的结构以及酚羟基和羧基吸附二苯并噻吩后的结构;用分子内原子理论计算酚羟基和羧基吸附二苯并噻吩后体系的电荷密度及其拉普拉斯值;用自然键轨道理论计算酚羟基与二苯并噻吩之间的电荷转移。结果表明:酚羟基与二苯并噻吩之间形成了O-H…π芳香氢键,其结合能为7.97 kJ·mol~(-1);成键路径为从酚羟基的H_(34)开始,指向二苯并噻吩的C_1=C_2;酚羟基与二苯并噻吩形成芳香氢键的原因是其反键轨道σ_(O33-H34)~*与二苯并噻吩的π体系π_(C1=C2)存在交互作用;约有5.29×10~(-22) C的电荷从二苯并噻吩的C_1=C_2转移至酚羟基的σ_(O33-H34)~*;羧基未与二苯并噻吩形成氢键。增加活性炭表面酚羟基含量,将有利于提高活性炭对DBT的吸附容量。
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| 关 键 词： | 密度泛函理论 二苯并噻吩 酚羟基 羧基 氢键 |
A molecular simulation study of phenolic hydroxyl and carboxyl on activated carbon surface on its adsorption behavior for dibenzothiophene |
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| Gao Yu,Du Xudong,Bian Yanyang,Cui Qun,Wang Haiyan,Yao Huqing.A molecular simulation study of phenolic hydroxyl and carboxyl on activated carbon surface on its adsorption behavior for dibenzothiophene[J].Computers and Applied Chemistry,2011,28(10). |
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| Authors: | Gao Yu Du Xudong Bian Yanyang Cui Qun Wang Haiyan Yao Huqing |
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| Affiliation: | GaoYu,DuXudong,BianYanyang,Cui Qun~*,Wang Haiyan and Yao Huqing (College of Chemistry and Chemical Engineering,Nanjing University of Technology,Nanjing,210009,Jiangsu,China) |
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| Abstract: | The structures of phenolic hydroxyl,carboxyl,dibenzothiophene as well as their complexes on activated carbon surface were investigated using density functional theory(DFT).The theory of Atoms in Molecules was used to calculate the theoretical charge density and its Laplacian value.Intermolecular charge transfer between dibenzothiophene and phenolic hydroxyl was analyzed by performing natural bond orbital calculations.Based on a theoretical study of the adsorption complex,the authors have established the exi... |
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| Keywords: | density functional theory dibenzothiophene phenolic hydroxyl carboxyl hydrogen bond |
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