A density functional theory study of methane adsorption mechanism in a metal-organic framework

作者：Wang San Yue^*; Zhong Chong Li

来源：Acta Chimica Sinica, 2006, 64(23): 2375-2378.

• methane
• metal-organic framework
• adsorption
• density functional theory

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.

• 出版日期2006-12-14
• 单位北京化工大学