| 连锁结构金属-有机骨架材料强化甲烷吸附的分子模拟研究 |
| |
| 引用本文： | 薛春瑜,周了娥,阳庆元,仲崇立.连锁结构金属-有机骨架材料强化甲烷吸附的分子模拟研究[J].中国化学工程学报,2009,17(4):580-584. |
| |
| 作者姓名： | 薛春瑜 周了娥 阳庆元 仲崇立 |
| |
| 作者单位： | Laboratory of Computational Chemistry, Department of Chemical Engineering, Beijing University of Chemical Technology, Beijing 100029, China |
| |
| 基金项目： | 国家自然科学基金，Beijing Nova Program |
| |
| 摘 要： | A systematic molecular simulation study was performed to investigate the effect of catenation on methane adsorption in metal-organic frameworks (MOFs). Four pairs of isoreticular MOFs (IRMOFs) with and without catenation were adopted and their capacities for methane adsorption were compared at room temperature. The pre-sent work showed that catenation could greatly enhance the storage capacity of methane in MOFs, due to the for-mation of additional small pores and adsorption sites formed by the catenation of frameworks. In addition, the simulation results obtained at 298 K and 3.5 MPa showed that catenated MOFs could easily meet the requirement for methane storage in porous materials.
|
| 关 键 词： | methane adsorption catenation metal-organic frameworks molecular simulation |
| 收稿时间： | 2008-10-21 |
| 修稿时间： | 2009-4-16
|
Enhanced Methane Adsorption in Catenated Metal-organic Frameworks: A Molecular Simulation Study |
| |
| XUE Chunyu,ZHOU Zie,YANG Qingyuan,ZHONG Chongli.Enhanced Methane Adsorption in Catenated Metal-organic Frameworks: A Molecular Simulation Study[J].Chinese Journal of Chemical Engineering,2009,17(4):580-584. |
| |
| Authors: | XUE Chunyu ZHOU Zie YANG Qingyuan ZHONG Chongli |
| |
| Affiliation: | Laboratory of Computational Chemistry, Department of Chemical Engineering, Beijing University of Chemical Technology, Beijing 100029, China |
| |
| Abstract: | A systematic molecular simulation study was performed to investigate the effect of catenation on methane adsorption in metal-organic frameworks (MOFs). Four pairs of isoreticular MOFs (IRMOFs) with and without catenation were adopted and their capacities for methane adsorption were compared at room temperature. The pre-sent work showed that catenation could greatly enhance the storage capacity of methane in MOFs, due to the for-mation of additional small pores and adsorption sites formed by the catenation of frameworks. In addition, the simulation results obtained at 298 K and 3.5 MPa showed that catenated MOFs could easily meet the requirement for methane storage in porous materials. |
| |
| Keywords: | methane adsorption catenation metal-organic frameworks molecular simulation |
| 本文献已被 万方数据 ScienceDirect 等数据库收录！ |
| 点击此处可从《中国化学工程学报》浏览原始摘要信息 |
|
点击此处可从《中国化学工程学报》下载全文 |
