▎ 摘　　要

Density functional theory and molecular dynamics were used to study the adsorption of sulfur hexafluoride (which is an environmental problem) at the atmospheric pressure, on two surfaces. One is pristine graphene, and the other is graphene modified with titanium, with high metal coverage (C2Ti). We found that on the first surface, the molecule physisorbs at 77 K, and desorbs at 420 K. On the C2Ti surface, the molecule chemisorbs and dissociates completely, at 77 K. (C) 2013 Elsevier B. V. All rights reserved.