ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Thermodynamic database for hydrogen storage materials

M. Baricco, M. Palumbo, E. Pinatel, M. Corno, P. Ugliengo.

Advances in Science and Technology, Trans Tech Publications, Switzerland, 72, 213-218, (2010)


In order to be used for applications, the thermodynamic stability of a candidate hydrogen storage material should be suitable for hydrogen sorption at room conditions. By mixing different hydrides, it is possible to promote the hydrogenation/dehydrogenation processes. On the other hand, small changes in composition allow a tailoring of thermodynamic stability of hydrides.

Knowledge of thermodynamic stability of hydrides is thus fundamental to study the hydrogenation/dehydrogenation processes and useful to rationalize synthesis reactions and to suggest possible alternative reaction routes.

The purpose of this work is to develop a consistent thermodynamic database for hydrogen storage systems by the CALPHAD approach. Experimental data have been collected from the literature. When experimental measurements
were scarce or completely lacking, estimations of the energy of formation of hydrides have been obtained by ab initio calculations performed with the CRYSTAL code. Several systems of interest for hydrogen storage have been investigated, including metallic hydrides (M-H) and complex hydrides. The effect on thermodynamic properties of fluorine-to- hydrogen substitution in some simple hydrides is also considered. Calculated and experimental thermo-dynamic properties of various hydrides have been compared and a satisfactory agreement has been achieved.

Keyword(s): hydrogen storage; ab initio; computational thermodynamics; metallic and complex hydrides
DOI: 10.4028/www.scientific.net/AST.72.213
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