SIOC English
化学学报
高级检索

化学学报 ›› 2006, Vol. 64 ›› Issue (17): 1775-1779. 上一篇    下一篇

研究论文

柔性金属-有机骨架材料中甲醇吸附和扩散的分子模拟

王三跃*; 阳庆元; 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:2005-11-17 修回日期:2006-02-28 发布日期:2006-09-14
  • 通讯作者: 王三跃

Adsorption and Diffusion Characteristics of Methanol in the Flexible Metal-organic Framework Material Using Molecular Simulation

WANG San-Yue*; YANG Qing-Yuan; ZHONG Chong-Li   

  1. (College of Chemical Engineering, Key Lab of Bioprocess of Beijing, Beijing University of Chemical Technology, Beijing 100029)
  • Received:2005-11-17 Revised:2006-02-28 Published:2006-09-14
  • Contact: WANG San-Yue

PDF

1252

被引次数

17

采用分子力学和分子动力学相结合的方法, 对甲醇在Ni2(4,4'-bipyridine)3(NO3)4中的吸附能和扩散势垒进行了研究. 结果表明, 每个Ni2(4,4'-bipyridine)3(NO3)4结构单元的饱和吸附量是4个甲醇分子, 稳定吸附分子个数是2个, 吸附多于2个甲醇分子时材料结构变形明显, 是甲醇实验吸附等温线出现梯级现象的原因, 计算的扩散势垒是35.94 kJ•mol－1, 与实验值符合较好. 得出, 结构变形对吸附分子在柔性金属-有机骨架中的吸附和扩散性质有重要影响.

关键词: 分子模拟, 甲醇, 金属-有机骨架, 吸附能, 扩散势垒

Adsorption energy and diffusion barrier of methanol in Ni2(4,4'-bipyridine)3(NO3)4 were investigated using molecular mechanics and molecular dynamics method. The results indicated that each Ni2(4,4'-bipyridine)3(NO3)4 unit can adsorb 4 methanol molecules and the structure was optimized for the uptake of 2 methanol molecules. The framework structure underwent obvious deformation when the loading was above 2, which resulted in methanol adsorption isotherm step. The calculated diffusion barrier (35.94 kJ•mol－1) accorded with the experiment well. It could be concluded that structure deformation strongly affected the adsorption and diffusion characteristic of adsorbate in flexible metal-organic frameworks (MOFs).

Key words: molecular simulation, methanol, MOFs, adsorption energy, diffusion barrier