Two possible complexes formed by the interaction of CH_3OH and H_2CO,one hydrogen-bonded (Ⅰ)and one donor-acceptor complex(Ⅱ),have been reported in the previous paper.Based on the ab initio 6-31G basis set calculati...Two possible complexes formed by the interaction of CH_3OH and H_2CO,one hydrogen-bonded (Ⅰ)and one donor-acceptor complex(Ⅱ),have been reported in the previous paper.Based on the ab initio 6-31G basis set calculations,the properties of the charge density for the complexeshave been analyzed using the theory of atoms in molecules.The nature of the complex formation has been discussed in terms of the properties of the charge density distributions.展开更多
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Projeet supported by the National Natural Science Foundation of China.
文摘Two possible complexes formed by the interaction of CH_3OH and H_2CO,one hydrogen-bonded (Ⅰ)and one donor-acceptor complex(Ⅱ),have been reported in the previous paper.Based on the ab initio 6-31G basis set calculations,the properties of the charge density for the complexeshave been analyzed using the theory of atoms in molecules.The nature of the complex formation has been discussed in terms of the properties of the charge density distributions.
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.
