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化学学报
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化学学报 ›› 2009, Vol. 67 ›› Issue (6): 477-482. 上一篇    下一篇

研究论文

新型储甲烷金属-有机骨架材料的设计

周子娥 薛春瑜 阳庆元 仲崇立*

  

  1. (北京化工大学化学工程学院 计算化学研究室 北京 100029)

  • 投稿日期:2008-07-30 修回日期:2008-10-06 发布日期:2009-03-28
  • 通讯作者: 仲崇立

Design of New Metal-organic Frameworks for Methane Storage

Zhou, Zie Xue, Chunyu Yang, Qingyuan Zhong, Chongli*   

  1. (Laboratory of Computational Chemistry, Department of Chemical Engineering, Beijing University of Chemical Technology, Beijing 100029)
  • Received:2008-07-30 Revised:2008-10-06 Published:2009-03-28
  • Contact: Zhong, Chongli

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被引次数

59 | 11

针对迄今具有最大甲烷存储量的金属-有机骨架(MOF)材料PCN-14, 采用质心分布图研究了甲烷在其中的吸附机理. 结果表明, PCN-14中主要存在两个吸附位, 并且有机配体对材料吸附甲烷有着重要影响. 因此, 通过改变有机配体的类型, 设计了对甲烷具有更高吸附性能的新型MOF材料PCN-M. PCN-M在3.5 MPa下、290 K时对甲烷的吸附量达到了257 V/V, 比PCN-14增加了12%; 298 K时对甲烷的吸附量达到了241 V/V, 超过了DOE标准180 V/V的34%. 此外, 本工作表明了改变有机配体是改善材料存储甲烷能力的一种可行方法, 为合成高甲烷储存量的新MOF材料提供了理论依据.

关键词: 分子模拟, 材料设计, 金属-有机骨架材料, 甲烷, 吸附

An effective method denoted as “center of mass probability distributions” was employed to study the methane adsorption mechanism in metal-organic framework PCN-14 which shows the highest methane storage capacity to date, finding that this material has two adsorption sites for methane molecules, and the organic linkers play an important role in adsorption. Thus, a new material named PCN-M was designed by modifying the organic linkers of PCN-14. The newly designed MOF material has a methane storage capacity of ca. 257 V/V at 290 K and 3.5 MPa, which is 12% higher than that of PCN-14. On the other hand, it has a methane capacity of ca. 241 V/V at 298 K and 3.5 MPa, which is 34% over the DOE target (180 V/V). In addition, this work shows that a rational modification of the organic linkers is a feasible way to improve the methane storage capacity, providing helpful information for future MOF design.

Key words: molecule simulation, material design, metal-organic framework, methane, adsorption