In this work ab initio calculations and Calphad modelling have been coupled to describe the effect of fluorine substitution on the thermodynamics of hydrogenation-dehydrogenation in simple hydrides (NaH, AlH3 and CaH2). These example systems have been used to discuss the conditions required for the formation of a stable hydride-fluoride solid solution necessary to obtain a reversible hydrogenation reaction.

Effects of metastability on hydrogen sorption in fluorine substituted hydrides

PINATEL, EUGENIO RICCARDO;CORNO, MARTA;UGLIENGO, Piero;BARICCO, Marcello
2014-01-01

Abstract

In this work ab initio calculations and Calphad modelling have been coupled to describe the effect of fluorine substitution on the thermodynamics of hydrogenation-dehydrogenation in simple hydrides (NaH, AlH3 and CaH2). These example systems have been used to discuss the conditions required for the formation of a stable hydride-fluoride solid solution necessary to obtain a reversible hydrogenation reaction.
2014
615
S706
S710
E.R. Pinatel;M. Corno;P. Ugliengo;M. Baricco
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2318/151490
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