▎ 摘　　要

Using density functional theory and molecular dynamics to explore the adsorption of CO2 and CH4 at atmospheric pressure and 300 K we found that both adsorb on a graphene layer modified with titanium at high metal coverage (C2Ti). The first dissociates to CO and O when adsorbed. The second is not dissociated and desorbs at 600 K. (C) 2009 Elsevier Ltd. All rights reserved