Effects of metastability on hydrogen sorption in fluorine substituted hydrides

[摘要] 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, AIH(3) 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. (C) 2014 Elsevier B.V. All rights reserved.

[发布日期] 2014-12-05

[效力级别]  Proceedings Paper

[关键词] Thermodynamic modelling;Metal hydrides;Phase diagrams;Hydrogen absorbing materials;Hydrogen storage