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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
URN: urn:nbn:se:kth:diva-17384DOI: 10.1088/0953-8984/20/12/122202ISI: 000254101300002ScopusID: 2-s2.0-40549094954OAI: diva2:335428
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

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Ahuja, Rajeev
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