Ti-induced destabilization of NaBH4 from first-principles theory
2008 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 20, no 12, 122202- p.Article in journal (Refereed) Published
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, 122202- p.
IdentifiersURN: urn:nbn:se:uu:diva-96884DOI: 10.1088/0953-8984/20/12/122202ISI: 000254101300002OAI: oai:DiVA.org:uu-96884DiVA: diva2:171614