Abstract：The density functional theory was used to study the adsorption sites, conformation and the adsorption energies of methane in MOF-5. The results show that there are four adsorption sites, and the Zn4O clusters are the preferential adsorption sites, for which the adsorption energy is 17.38 kJ•mol－1, larger than that in zeolites. This work shows that the adsorption energy around the aromatic rings can be increased by introducing electron-donor functional groups. In addition, the introduction of polar functional groups such as O containing groups to the organic linkers can introduce additional adsorption sites that increase methane adsorption capacity.
王三跃, 仲崇立. 金属-有机骨架材料中甲烷吸附机理的密度泛函理论研究[J]. 化学学报, 2006, 64(23): 2375-2378.
WANG San-Yue*; ZHONG Chong-Li. A Density Functional Theory Study of Methane Adsorption Mechanism in a Metal-Organic Framework. Acta Chimica Sinica, 2006, 64(23): 2375-2378.