Thermodynamic and ab initio investigation of the Al-H-Mg system

M. Palumbo; F. J. Torres; J. R. Ares; C. Pisani; J. F. Fernandez; M. Baricco

doi:10.1016/j.calphad.2007.04.005

Thermodynamic and ab initio investigation of the Al-H-Mg system

M. Palumbo^*
, F. J. Torres
, J. R. Ares
, C. Pisani
, J. F. Fernandez
, M. Baricco

^*Corresponding author for this work

Université di Torino
Universidad Autónoma de Madrid

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

31 Scopus citations

Abstract

A coupled ab initio and thermodynamic study of the Al-H-Mg system has been carried out and a self-consistent thermodynamic database has been obtained. Magnesium alanate Mg(AlH₄)₂, a candidate material for hydrogen storage, has been included into the database. According to Density Functional first principles calculations, the alanate is an insulator and its thermodynamic properties have been obtained at room temperature. This compound has been found metastable at 298.15 K and 1 bar. The alanate has been found thermodynamically stable only at high pressure when the formation of the binary β-MgH₂ phase is neglected. A reassessment of thermodynamic parameters of the liquid phase in the binary Mg-H system has also been carried out in order to be consistent with the Al-H system. The present results can reproduce reasonably well the available experimental data.

Original language	English
Pages (from-to)	457-467
Number of pages	11
Journal	Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
Volume	31
Issue number	4
DOIs	https://doi.org/10.1016/j.calphad.2007.04.005
State	Published - Dec 2007
Externally published	Yes

Keywords

First principles calculations
Hydrogen storage materials
Magnesium alanate Mg(AlH)
Phase diagrams
Thermodynamic calculations

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10.1016/j.calphad.2007.04.005

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title = "Thermodynamic and ab initio investigation of the Al-H-Mg system",

abstract = "A coupled ab initio and thermodynamic study of the Al-H-Mg system has been carried out and a self-consistent thermodynamic database has been obtained. Magnesium alanate Mg(AlH4)2, a candidate material for hydrogen storage, has been included into the database. According to Density Functional first principles calculations, the alanate is an insulator and its thermodynamic properties have been obtained at room temperature. This compound has been found metastable at 298.15 K and 1 bar. The alanate has been found thermodynamically stable only at high pressure when the formation of the binary β-MgH2 phase is neglected. A reassessment of thermodynamic parameters of the liquid phase in the binary Mg-H system has also been carried out in order to be consistent with the Al-H system. The present results can reproduce reasonably well the available experimental data.",

keywords = "First principles calculations, Hydrogen storage materials, Magnesium alanate Mg(AlH), Phase diagrams, Thermodynamic calculations",

author = "M. Palumbo and Torres, \{F. J.\} and Ares, \{J. R.\} and C. Pisani and Fernandez, \{J. F.\} and M. Baricco",

note = "Funding Information: The present study was performed in the frame of the CMA European Network of Excellence. We acknowledge financial support by the European Commission under contract n ∘ NMP3\_CT 2005\_500145, the Project of Regione Piemonte, Codice C72 “Innovative materials for hydrogen storage” and the “Complex Solid State Reactions for Energy Efficient Hydrogen Storage” (contract n ∘ MRTN-CT-2006-035366). Two of us (J.R.A. and J.F.F.) thank the Spanish MEC (MAT2005-06738-C02-01) for support. ",

year = "2007",

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doi = "10.1016/j.calphad.2007.04.005",

language = "Ingl{\'e}s",

volume = "31",

pages = "457--467",

journal = "Calphad: Computer Coupling of Phase Diagrams and Thermochemistry",

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T1 - Thermodynamic and ab initio investigation of the Al-H-Mg system

AU - Palumbo, M.

AU - Torres, F. J.

AU - Ares, J. R.

AU - Pisani, C.

AU - Fernandez, J. F.

AU - Baricco, M.

N1 - Funding Information: The present study was performed in the frame of the CMA European Network of Excellence. We acknowledge financial support by the European Commission under contract n ∘ NMP3_CT 2005_500145, the Project of Regione Piemonte, Codice C72 “Innovative materials for hydrogen storage” and the “Complex Solid State Reactions for Energy Efficient Hydrogen Storage” (contract n ∘ MRTN-CT-2006-035366). Two of us (J.R.A. and J.F.F.) thank the Spanish MEC (MAT2005-06738-C02-01) for support.

PY - 2007/12

Y1 - 2007/12

N2 - A coupled ab initio and thermodynamic study of the Al-H-Mg system has been carried out and a self-consistent thermodynamic database has been obtained. Magnesium alanate Mg(AlH4)2, a candidate material for hydrogen storage, has been included into the database. According to Density Functional first principles calculations, the alanate is an insulator and its thermodynamic properties have been obtained at room temperature. This compound has been found metastable at 298.15 K and 1 bar. The alanate has been found thermodynamically stable only at high pressure when the formation of the binary β-MgH2 phase is neglected. A reassessment of thermodynamic parameters of the liquid phase in the binary Mg-H system has also been carried out in order to be consistent with the Al-H system. The present results can reproduce reasonably well the available experimental data.

AB - A coupled ab initio and thermodynamic study of the Al-H-Mg system has been carried out and a self-consistent thermodynamic database has been obtained. Magnesium alanate Mg(AlH4)2, a candidate material for hydrogen storage, has been included into the database. According to Density Functional first principles calculations, the alanate is an insulator and its thermodynamic properties have been obtained at room temperature. This compound has been found metastable at 298.15 K and 1 bar. The alanate has been found thermodynamically stable only at high pressure when the formation of the binary β-MgH2 phase is neglected. A reassessment of thermodynamic parameters of the liquid phase in the binary Mg-H system has also been carried out in order to be consistent with the Al-H system. The present results can reproduce reasonably well the available experimental data.

KW - First principles calculations

KW - Hydrogen storage materials

KW - Magnesium alanate Mg(AlH)

KW - Phase diagrams

KW - Thermodynamic calculations

UR - https://www.scopus.com/pages/publications/35148843260

U2 - 10.1016/j.calphad.2007.04.005

DO - 10.1016/j.calphad.2007.04.005

M3 - Artículo

AN - SCOPUS:35148843260

SN - 0364-5916

VL - 31

SP - 457

EP - 467

JO - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry

JF - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry

IS - 4

ER -

Thermodynamic and ab initio investigation of the Al-H-Mg system

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Keywords

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