Density functional theory（DFT）based ab-initio calculations were used to study formaldehyde（CH_2O）adsorptive behavior on graphene sheet.The results indicate that formaldehyde molecule is weakly bound to graphene wi...Density functional theory（DFT）based ab-initio calculations were used to study formaldehyde（CH_2O）adsorptive behavior on graphene sheet.The results indicate that formaldehyde molecule is weakly bound to graphene with small adsorption values（approximately-0.064eV）,but the interaction between CH_2O and graphene sheets can be greatly strengthened by means of doped atoms,which can provide a basis for the development of CH_2O storage materials.展开更多
基金National Natural Science Foundation of China(No.51201155)Natural Science Foundation of Shanxi Province(No.2012011019-1,2012011007-1)
文摘Density functional theory（DFT）based ab-initio calculations were used to study formaldehyde（CH_2O）adsorptive behavior on graphene sheet.The results indicate that formaldehyde molecule is weakly bound to graphene with small adsorption values（approximately-0.064eV）,but the interaction between CH_2O and graphene sheets can be greatly strengthened by means of doped atoms,which can provide a basis for the development of CH_2O storage materials.
