Effects of metastability on hydrogen sorption in fluorine substituted hydrides

E. R. Pinatel; M. Corno; P. Ugliengo; M. Baricco

doi:10.1016/j.jallcom.2014.01.028

Effects of metastability on hydrogen sorption in fluorine substituted hydrides

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

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Pages (from-to)	S706-S710
Journal	Journal of Alloys and Compounds
Volume	615
Issue number	S1
DOIs	https://doi.org/10.1016/j.jallcom.2014.01.028
Publication status	Published - 15 Jan 2015
Externally published	Yes

Keywords

Hydrogen absorbing materials
Hydrogen storage
Metal hydrides
Phase diagrams
Thermodynamic modelling

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10.1016/j.jallcom.2014.01.028

Cite this

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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.",

keywords = "Hydrogen absorbing materials, Hydrogen storage, Metal hydrides, Phase diagrams, Thermodynamic modelling",

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AU - Pinatel, E. R.

AU - Corno, M.

AU - Ugliengo, P.

AU - Baricco, M.

PY - 2015/1/15

Y1 - 2015/1/15

N2 - 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.

AB - 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.

KW - Hydrogen absorbing materials

KW - Hydrogen storage

KW - Metal hydrides

KW - Phase diagrams

KW - Thermodynamic modelling

UR - https://www.scopus.com/pages/publications/84907535397

U2 - 10.1016/j.jallcom.2014.01.028

DO - 10.1016/j.jallcom.2014.01.028

M3 - Article

SN - 0925-8388

VL - 615

SP - S706-S710

JO - Journal of Alloys and Compounds

JF - Journal of Alloys and Compounds

IS - S1

ER -

Effects of metastability on hydrogen sorption in fluorine substituted hydrides

Abstract

Keywords

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