Ti-induced destabilization of NaBH4 from first-principles theory

• 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.

Ämnesord

NATURVETENSKAP  -- Fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences (hsv//eng)

Nyckelord

hydrogen-storage materials

x-ray-absorption

sodium-borohydride

naalh4

evolution

hydrides

energy

fuel

Physics

Publikations- och innehållstyp

ref (ämneskategori)

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