Grand Canonical Monte Carlo Simulation Study on the Catenation Effect on Hydrogen Adsorption onto the Interpenetrating Metal-Organic Frameworks

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• 作者：Dong Hyun Jung ; Daejin Kim ; Tae Bum Lee ; Sang Beom Choi ; Ji Hye Yoon ; Jaheon Kim ; Kihang Choi ; Seung-Hoon Choi
• 刊名：Journal of Physical Chemistry B
• 出版年：2006
• 出版时间：November 23, 2006
• 年：2006
• 卷：110
• 期：46
• 页码：22987 - 22990
• 全文大小：253K
• 年卷期：v.110,no.46(November 23, 2006)
• ISSN：1520-5207

文摘

Among recently synthesized isoreticular metal-organic frameworks (IRMOFs), interpenetrating IRMOFsshow high hydrogen adsorption capacities at low temperature and under ambient pressure. However, little isknown about the molecular basis of their hydrogen binding properties. In this work, we performed grandcanonical Monte Carlo (GCMC) simulations to investigate the effect of catenation on the interactions betweenhydrogen molecules and IRMOFs. We identified the adsorption sites and analyzed the adsorption energydistributions. The simulation results show that the small pores generated by catenation can play a role toconfine the hydrogen molecules more densely, so that the capacity of the interpenetrating IRMOFs could behigher than that of the non-interpenetrating IRMOFs.