A van der Waals density functional study of chloroform and other trihalomethanes on graphene
Artikel i vetenskaplig tidskrift, 2012

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.

Författare

Joel Åkesson

Oskar Sundborg

Olof Wahlström

Elsebeth Schröder

Chalmers, Mikroteknologi och nanovetenskap (MC2), Kvantkomponentfysik

Journal of Chemical Physics

0021-9606 (ISSN) 1089-7690 (eISSN)

Vol. 137 174702- 174702

Styrkeområden

Nanovetenskap och nanoteknik

Livsvetenskaper och teknik

Materialvetenskap

Ämneskategorier

Fysikalisk kemi

Teoretisk kemi

Vattenbehandling

Den kondenserade materiens fysik

Infrastruktur

C3SE (Chalmers Centre for Computational Science and Engineering)

Lärande och undervisning

Pedagogiskt arbete

DOI

10.1063/1.4764356