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Density Functional Theory Study of Hydrogen Adsorption in a Ti-Decorated Mg-Based Metal-Organic Framework-74
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Uppsala University.
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
Wiley-VCH Verlagsgesellschaft, 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
URN: urn:nbn:se:kth:diva-185637DOI: 10.1002/cphc.201500981ISI: 000372926600014PubMedID: 26717417ScopusID: 2-s2.0-84959017105OAI: diva2:923736

QC 20160427

Available from: 2016-04-27 Created: 2016-04-25 Last updated: 2016-04-27Bibliographically approved

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Ahuja, Rajeev
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