172 citations · 440 across the 6 of their papers we have counts for
6 papers
OPTIMADE, an API for exchanging materials data
Casper W. Andersen, Rickard Armiento, Evgeny Blokhin +53
The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible an…
First principles modelling of magnesium titanium hydrides
Süleyman Er, Michiel J. van Setten, Gilles A. de Wijs +1
Mixing Mg with Ti leads to a hydride Mg(x)Ti(1-x)H2 with markedly improved (de)hydrogenation properties for x < 0.8, as compared to MgH2. Optically, thin films of Mg(x)Ti(1-x)H2 ha…
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…