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Ab initio and periodic DFT investigation of hydrogen storage on light metal-decorated MOF-5
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2011 (English)In: International journal of hydrogen energy, ISSN 0360-3199, Vol. 36, no 17, 10816-10827 p.Article in journal (Refereed) Published
Abstract [en]

The effect of light metal (M = Li, Be, Mg, and Al) decoration on the stability of metal organic framework MOF-5 and its hydrogen adsorption is investigated by ab initio and periodic density functional theory (DFT) calculations by employing models of the form BDC:M(2):nH(2) and MOF-5:M(2):nH(2), where BDC stands for the benzenedicarboxylate organic linker and MOF-5 represents the primitive unit cell. The suitability of the periodic DFT method employing the GGA-PBE functional is tested against MP2/6-311 + G* and MP2/cc-pVTZ molecular calculations. A correlation between the charge transfer and interaction energies is revealed. The metal-MOF-5 interactions are analyzed using the frontier molecular orbital approach. Difference charge density plots show that H(2) molecules get polarized due to the charge generated on the metal atom adsorbed over the BDC linker, resulting in electrostatic guest-host interactions. Our solid state results show that amongst the four metal atoms, Mg and Be decoration does not stabilize the MOF-5 to any significant extent. Li and Al decoration strengthened the H(2)-MOE-5 interactions relative to the pure MOF-5 exhibited by the enhanced binding energies. The hydrogen binding energies for the Li- and Al-decorated MOF-5 were found to be sensible for allowing reversible hydrogen storage at ambient temperatures. A high hydrogen uptake of 4.3 wt.% and 3.9 wt.% is also predicted for the Li- and Al-decorated MOF-5, respectively. Copyright (C) 2011, Hydrogen Energy Publications, LLC.

Place, publisher, year, edition, pages
2011. Vol. 36, no 17, 10816-10827 p.
Keyword [en]
Ab initio calculations, Density functional theory, Hydrogen storage, Hydrogen binding energies, Metal-Pi-Arene interactions
National Category
Natural Sciences
URN: urn:nbn:se:uu:diva-161758DOI: 10.1016/j.ijhydene.2011.05.165ISI: 000295235200041OAI: oai:DiVA.org:uu-161758DiVA: diva2:457942
Available from: 2011-11-21 Created: 2011-11-17 Last updated: 2011-11-21Bibliographically approved

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Maark, Tuhina Adit
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