Dehydrogenation from 3d-transition-metal-doped NaAlH4 : Prediction of catalysts

• A fundamental understanding of the role of catalysts in improving the kinetics and thermodynamics of hydrogen sorption in NaAlH4 is the key for using this material in hydrogen storage. The authors present a systematic theoretical study of energies needed to desorb hydrogen in 3d transition metal (Sc-Cu)-doped NaAlH4. They show that Cr and Fe atoms can be far more effective catalysts than Ti in desorbing hydrogen. The role of the 3d metal atoms in improving the thermodynamics of dehydrogenation is attributed to a significant shortening of the bond length with neighboring Al atoms.

Subject headings

NATURVETENSKAP  -- Fysik (hsv//swe)

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

Keyword

hydrogen-storage materials

x-ray-absorption

ti

energy

hydrides

Physics

Publication and Content Type

ref (subject category)

art (subject category)