co7b00050_si_004.xlsx (101.74 kB)
Systematic First-Principles Study of Binary Metal Hydrides
dataset
posted on 2017-07-11, 00:00 authored by Natacha Bourgeois, Jean-Claude Crivello, Pierre Cenedese, Jean-Marc JoubertFirst-principles
calculations were systematically performed for
31 binary metal–hydrogen (M–H) systems
on a set of 30 potential crystal structures selected on the basis
of experimental data and possible interstitial sites. For each M–H system, the calculated enthalpies of formation
were represented as functions of H composition. The zero-point energy
correction was considered for the most stable hydrides via additional
harmonic phonon calculations. The sequence of stable hydrides (ground-state)
given by the convex hull was found in satisfactory agreement with
the experimental data. In addition, new high pressure dihydrides and
trihydrides were predicted, providing orientations for new materials
synthesis. The overall results provide a global overview of hydride
relative stabilities and relevant input data for thermodynamic modeling
methods.