Acta Chimica Sinica ›› 2009, Vol. 67 ›› Issue (6): 477-482. Previous Articles     Next Articles

Original Articles


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

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