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

Joel Åkesson ; Oskar Sundborg ; Olof Wahlström ; Elsebeth Schröder (Institutionen för mikroteknologi och nanovetenskap, Kvantkomponentfysik)
Journal of Chemical Physics (0021-9606). Vol. 137 (2012), p. 174702.
[Artikel, refereegranskad vetenskaplig]

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 ad- sorption 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.


Joel Åkesson, Oskar Sundborg, and Olof Wahlström carried out their part of the work on chloroform adsorption as a research course that is part of their high school education; the course was a collaboration between Hulebäcksgymnasiet, Göteborg University, and Chalmers University of Technology, with project advisor at Chalmers Prof. Elsebeth Schröder and course supervisors at Hulebäcksgymnasiet Dr. Linda Gunnarsson and Dr. Pär Lydmark.



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Denna post skapades 2012-11-13. Senast ändrad 2015-12-17.
CPL Pubid: 165957

 

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