Original hydrides designed by dialogue between theory and experiment – HYDROPTERE

HYDROPTERE is an exploratory project aiming at developing new materials for hydrogen storage and energy conversion: hydrides that will be implemented in the next decade and that meet the needs of high gravimetric capacities and moderate equilibrium conditions
The project is interdisciplinary and relies on a sustained dialogue between theoretical chemists and experimental physical chemists.
The emerging methodology of in silico prediction of crystalline materials (CSP, crystal structure prediction), based on numerical simulation and database screening, will be developed in the project by considering the thermodynamic parameter "pressure" for the synthesis of new hydrides in the range 0 - 50 GPa.
Our work will focus on ternary A-M-H systems in which the nature of the metal (M) allows modulating the metal-hydrogen bonds in order to consider the emergence of new phases with great applicative potential, rich in hydrogen and thermodynamically stable AMH(3+x).
In silico exploration will guide the high pressure - high temperature syntheses. In this collaboration, experimental results of in situ characterizations and determination of physico-chemical properties will be confronted with theoretical results to study the (meta)stability of the new compounds. In addition, the study of hydrogen sorption properties will allow investigating the applicative potential of the materials.
More broadly, we aim to increase the fundamental knowledge on the role of metal-hydrogen bonding in the stability of new atomic arrangements that include hydrogen atoms. Our combined strategy which aims at a detailed understanding of the crystallographic and thermodynamic aspects will allow to determine the intrinsic properties of these complex hydrides and may motivate new strategies in other fields of materials science.