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
Ti-induced destabilization of NaBH4 from first-principles theory
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
2008 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 20, no 12Article in journal (Refereed) Published
Abstract [en]

In this work, we have employed first-principles total energy calculations and ab initio molecular dynamics simulations to investigate the Ti doping of NaBH4. We show that Ti destabilizes the BH4 cages, which in turn increases the mobility of hydrogen atoms. Such an effect is shown to be due to the formation of B-Ti bonds, rather than the lowering of the BH4 charge state as expected. These results indicate that Ti may catalyse the dehydrogenation process in NaBH4 as it does for NaAlH4.

Place, publisher, year, edition, pages
2008. Vol. 20, no 12
Keyword [en]
hydrogen-storage materials, x-ray-absorption, sodium-borohydride, naalh4, evolution, hydrides, energy, fuel
Identifiers
URN: urn:nbn:se:kth:diva-17384DOI: 10.1088/0953-8984/20/12/122202ISI: 000254101300002Scopus ID: 2-s2.0-40549094954OAI: oai:DiVA.org:kth-17384DiVA: diva2:335428
Note
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2017-12-12Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Ahuja, Rajeev
By organisation
Materials Science and Engineering
In the same journal
Journal of Physics: Condensed Matter

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 63 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