A520体系气体分子吸附机理的密度泛函理论研究

doi:10.3976/j.issn.1002-4026.2018.05.005

Abstract

Abstract:

The density functional theory was used to study the adsorption sites, conformation and the adsorption energies of carbon dioxide, nitrogen, water, dichloromethane and trichloromethane in A520. The results show that there are mainly two kinds of gas adsorption sites in A520,which have various adsorption conformations for different gases.The largest adsorption energies of A520 for carbon dioxide,nitrogen, water,dichloromethane and trichloromethane are -31.69 kJ·mol-1, -22.33 kJ·mol^-1, -68.59 kJ·mol^-1, -43.35 kJ·mol^-1 and -41.62 kJ·mol^-1 respectively. From the analysis of the relationship between adsorption energy and structure of A520, it is concluded that the adsorption of water can be increased by introducing O containing groups. In addition, the matching of the pore size of MOFs and dynamic diameters of guest molecules can enhance their adsorption in MOFs .

Key words: density functional theory, metal-organic framework (MOFs), adsorption, A520

CLC Number:

TB33

WEN Bo-yuan, WANG Ji, CHEN Yun-lin. Density functional theory study of gas molecule adsorption mechanism in A520 system[J].SHANDONG SCIENCE, 2018, 31(5): 24-30.

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Density functional theory study of gas molecule adsorption mechanism in A520 system

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