70 citations · 128 across the 3 of their papers we have counts for
4 papers
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)-…
Ab initio study of magnesium alanate, Mg(AlH4)2
M. J. van Setten, G. A. de Wijs, V. A. Popa +1
Magnesium alanate Mg(AlH4)2 has recently raised interest as a potential material for hydrogen storage. We apply ab initio calculations to characterize structural, electronic and en…