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Density Functional Theory Study of Hydrogen Adsorption in a Ti-Decorated Mg-Based Metal-Organic Framework-74
Khon Kaen Univ, Fac Sci, Dept Phys, Khon Kaen 40002, Thailand..
Khon Kaen Univ, Fac Sci, Dept Phys, Khon Kaen 40002, Thailand.;Khon Kaen Univ, Integrated Nanotechnol Res Ctr, Khon Kaen 40002, Thailand.;Nanotec KKU Ctr Excellence Adv Nanomat Energy Pro, Khon Kaen 40002, Thailand..
Khon Kaen Univ, Fac Sci, Dept Phys, Khon Kaen 40002, Thailand.;Khon Kaen Univ, Integrated Nanotechnol Res Ctr, Khon Kaen 40002, Thailand.;Nanotec KKU Ctr Excellence Adv Nanomat Energy Pro, Khon Kaen 40002, Thailand..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy. Royal Inst Technol KTH, Dept Mat & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden..
2016 (English)In: ChemPhysChem, ISSN 1439-4235, E-ISSN 1439-7641, Vol. 17, no 6, 879-884 p.Article in journal (Refereed) PublishedText
Abstract [en]

The Ti-binding energy and hydrogen adsorption energy of a Ti-decorated Mg-based metal-organic framework-74 (Mg-MOF-74) were evaluated by using first-principles calculations. Our results revealed that only three Ti adsorption sites were found to be stable. The adsorption site near the metal oxide unit is the most stable. To investigate the hydrogen-adsorption properties of Ti-functionalized Mg-MOF-74, the hydrogen-binding energy was determined. For the most stable Ti adsorption site, we found that the hydrogen adsorption energy ranged from 0.26 to 0.48eVH(2)(-1). This is within the desirable range for practical hydrogen-storage applications. Moreover, the hydrogen capacity was determined by using ab initio molecular dynamics simulations. Our results revealed that the hydrogen uptake by Ti-decorated Mg-MOF-74 at temperatures of 77, 150, and 298K and ambient pressure were 1.81, 1.74, and 1.29H(2)wt%, respectively.

Place, publisher, year, edition, pages
2016. Vol. 17, no 6, 879-884 p.
Keyword [en]
hydrogen adsorption, first-principles calculations, hydrogen storage, metal-organic frameworks, titanium decoration
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-294319DOI: 10.1002/cphc.201500981ISI: 000372926600014PubMedID: 26717417OAI: oai:DiVA.org:uu-294319DiVA: diva2:929409
Funder
Swedish Research Council
Available from: 2016-05-18 Created: 2016-05-18 Last updated: 2016-05-18Bibliographically approved

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Ahuja, Rajeev
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