A van der Waals density functional study of chloroform and other trihalomethanes on graphene

被引：27

作者：

Akesson, Joel ^{[2
]}

Sundborg, Oskar ^{[2
]}

Wahlstrom, Olof ^{[2
]}

Schroder, Elsebeth ^{[1
]}

机构：

[1] Chalmers Univ Technol, MC2, SE-41296 Gothenburg, Sweden

[2] Hulebacksgymnasiet, SE-43580 Molnlycke, Sweden

来源：

JOURNAL OF CHEMICAL PHYSICS | 2012年 / 137卷 / 17期

基金：

瑞典研究理事会;

关键词：

adsorbed layers; adsorption; density functional theory; graphene; hydrogen; organic compounds; van der Waals forces; C-H/PI INTERACTIONS; INTERACTION ENERGIES; CH/PI INTERACTION; BENZENE; GRAPHITE;

D O I：

10.1063/1.4764356

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A computational study of chloroform (CHCl3) and other trihalomethanes (THMs) adsorbed on graphene is presented. The study uses the van der Waals density functional method to obtain adsorption energies and adsorption structures for these molecules of environmental concern. In this study, chloroform is found to adsorb with the H atom pointing away from graphene, with adsorption energy 357 meV (34.4 kJ/mol). For the other THMs studied the calculated adsorption energy values vary from 206 meV (19.9 kJ/mol) for fluoroform (CHF3) to 404 meV (39.0 kJ/mol) for bromoform (CHBr3). The corrugation of graphene as seen by the THMs is small, the difference in adsorption energy along the graphene plane is less than 6 meV for chloroform. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4764356]

引用

页数：9

共 44 条

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