70 citations · 128 across the 3 of their papers we have counts for
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Light-weight sodium alanate thin films grown by reactive sputtering
M. Filippi, J. H. Rector, R. Gremaud +2
We report the preparation of sodium alanate, a promising hydrogen storage material, in a thin film form using co-sputtering in a reactive atmosphere of atomic hydrogen. We study th…
First-principles study of the optical properties of MgxTi(1-x)H2
M. J. van Setten, S. Er, G. Brocks +2
The optical and electronic properties of Mg-Ti hydrides are studied using first-principles density functional theory. Dielectric functions are calculated for MgxTi(1-x)H2 with comp…
A first-principles study of the electronic structure and stability of Be(BH4)2
M. J. van Setten, G. A. de Wijs, G. Brocks
Alanates and boranates are studied intensively because of their potential use as hydrogen storage materials. In this paper we present a first-principles study of the electronic str…
Ab initio study on the effects of transition metal doping of Mg2NiH4
M. J. van Setten, G. A. de Wijs, G. Brocks
Mg2NiH4 is a promising hydrogen storage material with fast (de)hydrogenation kinetics. Its hydrogen desorption enthalpy, however, is too large for practical applications. In this p…
A model for the formation energies of alanates and boranates
M. J. van Setten, G. A. de Wijs, G. Brocks
We develop a simple model for the formation energies (FEs) of alkali and lkaline earth alanates and boranates, based upon ionic bonding between metal cations and (AlH4)- or (BH4)-…
Electronic structure and optical properties of lightweight metal hydrides
M. J. van Setten, V. A. Popa, G. A. de Wijs +1
We study the electronic structures and dielectric functions of the simple hydrides LiH, NaH, MgH2 and AlH3, and the complex hydrides Li3AlH6, Na3AlH6, LiAlH4, NaAlH4 and Mg(AlH4)2,…