Enhanced Methane Adsorption in Catenated Metal-organic Frameworks： A Molecular Simulation Study

• Published in: Chinese journal of chemical engineering Vol. 17; no. 4; pp. 580 - 584
• Main Author: 薛春瑜 周子娥 阳庆元 仲崇立
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 2009
• Subjects: Adsorption; catenation; Chemical engineering; metal-organic frameworks; Methane; molecular simulation; Porosity; Porous materials; Simulation; Storage capacity; 分子模拟; 多孔材料; 存储容量; 存储需求; 甲烷吸附; 金属有机; methane; adsorption; catenation; molecular simulation; metal-organic frameworks
• ISSN: 1004-9541; 2210-321X
• DOI: 10.1016/S1004-9541(08)60247-5

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 present work showed that catenation could greatly enhance the storage capacity of methane in MOFs, due to the formation of additional small pores and adsorption sites formed by the catenation of frameworks. In addition, the simulation results obtained at 298K and 3.5 MPa showed that catenated MOFs could easily meet the requirement for methane storage in porous materials.