Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
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) Published
Resource type
Text
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
Identifiers
URN: urn:nbn:se:kth:diva-185637DOI: 10.1002/cphc.201500981ISI: 000372926600014PubMedID: 26717417Scopus ID: 2-s2.0-84959017105OAI: oai:DiVA.org:kth-185637DiVA: diva2:923736
Note

QC 20160427

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

Open Access in DiVA

No full text

Other links

Publisher's full textPubMedScopus

Search in DiVA

By author/editor
Ahuja, Rajeev
By organisation
Applied Material Physics
In the same journal
ChemPhysChem
Physical Chemistry

Search outside of DiVA

GoogleGoogle Scholar

Altmetric score

Total: 23 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf