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化学学报
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化学学报 ›› 2006, Vol. 64 ›› Issue (23): 2375-2378. 上一篇    下一篇

研究论文

金属-有机骨架材料中甲烷吸附机理的密度泛函理论研究

王三跃*, 仲崇立   

  1. (北京化工大学化学工程学院 北京市生物加工过程重点实验室 北京 100029)
  • 投稿日期:2006-04-25 修回日期:2006-07-04 发布日期:2006-12-14
  • 通讯作者: 王三跃

A Density Functional Theory Study of Methane Adsorption Mechanism in a Metal-Organic Framework

WANG San-Yue*; ZHONG Chong-Li   

  1. (College of Chemical Engineering, Beijing Key Laboratory of Bioprocess, Beijing University of Chemical Technology, Beijing 100029)
  • Received:2006-04-25 Revised:2006-07-04 Published:2006-12-14
  • Contact: WANG San-Yue

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被引次数

80 | 10

采用密度泛函理论研究了甲烷在MOF-5中的吸附位置、吸附构型和吸附能. 结果表明: 吸附位置主要有四种, Zn4O簇为最佳吸附位, 其吸附能为17.38 kJ•mol－1, 高于沸石中的甲烷吸附能. 从吸附能与MOF-5的结构关系分析得出: 在苯环中引入给电子基团, 有利于增强甲烷与MOFs的吸附作用; 引入含氧等极性官能团, 将增加甲烷吸附位, 有利于提高吸附储存量.

关键词: 甲烷, 金属-有机骨架材料, 吸附, 密度泛函理论

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.

Key words: methane, metal-organic framework, adsorption, density functional theory