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

Producción científica: Contribución a revista › Artículo de Investigación › revisión exhaustiva

30 Citas (Scopus)

Resumen

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.

Idioma original	Inglés estadounidense
Páginas (desde-hasta)	457-467
Número de páginas	11
Publicación	Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
Volumen	31
N.º	4
DOI	https://doi.org/10.1016/j.calphad.2007.04.005
Estado	Publicada - dic. 2007
Publicado de forma externa	Sí

ODS de las Naciones Unidas

Este resultado contribuye a los siguientes Objetivos de Desarrollo Sostenible

ODS 7: Energía asequible y no contaminante

Áreas temáticas de ASJC Scopus

Química General
Ingeniería Química General
Informática aplicada

Acceder al documento

10.1016/j.calphad.2007.04.005

Otros archivos y enlaces

Citar esto

@article{45350474544d425983e5d4938f88d01f,

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.",

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",

month = dec,

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

language = "English (US)",

volume = "31",

pages = "457--467",

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

issn = "0364-5916",

publisher = "Elsevier Limited",

number = "4",

}

TY - JOUR

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.

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

UR - https://www.scopus.com/pages/publications/35148843260#tab=citedBy

U2 - 10.1016/j.calphad.2007.04.005

DO - 10.1016/j.calphad.2007.04.005

M3 - Research Article

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

Resumen

ODS de las Naciones Unidas

Áreas temáticas de ASJC Scopus

Acceder al documento

Otros archivos y enlaces

Huella

Citar esto