Enhancement of Hydrogen Adsorption in Metal−Organic Frameworks by Mg2+ Functionalization: A Multiscale Computational Study

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• 作者：Taxiarchis Stergiannakos ; Emmanuel Tylianakis ; Emmanouel Klontzas ; George E. Froudakis
• 刊名：Journal of Physical Chemistry C
• 出版年：2010
• 出版时间：October 7, 2010
• 年：2010
• 卷：114
• 期：39
• 页码：16855-16858
• 全文大小：263K
• 年卷期：v.114,no.39(October 7, 2010)
• ISSN：1932-7455

文摘

By means of multiscale theoretical techniques, we examined the ability of Mg²⁺ to enhance H₂ storage in metal−organic frameworks. Ab initio calculations showed that Mg²⁺ increases more than five times the interaction energy between the hydrogen molecules and the new proposed organic linker of the IRMOF-10, reaching the value of 4.73 kcal/mol. The substituted group of the linker may host up to five hydrogen molecules with an average interaction energy of 3.1 kcal/mol per H₂ molecule. GCMC atomistic simulations verified that the proposed material can be qualified among the highest adsorbing materials for volumetric storage of H₂, especially under ambient conditions. This functionalization strategy can be applied in many different framework structures to enhance their gas storage abilities.