172 citations · 620 across the 12 of their papers we have counts for
12 papers
DFT Study of Planar Boron Sheets: A New Template for Hydrogen Storage
Süleyman Er, Gilles A. de Wijs, Geert Brocks
We study the hydrogen storage properties of planar boron sheets and compare them to those of graphene. The binding of molecular hydrogen to the boron sheet (0.05 eV) is stronger th…
Hydrogen Storage by Polylithiated Molecules and Nanostructures
Süleyman Er, Gilles A. de Wijs, Geert Brocks
We study polylithiated molecules as building blocks for hydrogen storage materials, using first-principles calculations. $\clifour$ and $\olitwo$ bind 12 and 10 hydrogen molecules,…
Tunable Hydrogen Storage in Magnesium - Transition Metal Compounds
Suleyman Er, Dhirendra Tiwari, Gilles A. de Wijs +1
Magnesium dihydride ($\mgh$) stores 7.7 weight % hydrogen, but it suffers from a high thermodynamic stability and slow (de)hydrogenation kinetics. Alloying Mg with lightweight tran…
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…