Thermodynamic and ab initio investigation of the A1-H-Mg system

被引：25

作者：

Palumbo, A. ^{[1
]}

Torres, F. J. ^{[1
]}

Ares, J. R. ^{[2
]}

Pisani, C.

Fernandez, J. F. ^{[2
]}

Baricco, A. ^{[1
]}

机构：

[1] Univ Turin, Ctr Eccellenza NIS, Dipartimento Chim IFM, I-10125 Turin, Italy

[2] Univ Autonoma Madrid, Fac Ciencias, Dpto Fis Mat, E-28049 Madrid, Spain

来源：

CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY | 2007年 / 31卷 / 04期

关键词：

hydrogen storage materials; magnesium alanate Mg(AlH4)(2); first principles calculations; thermodynamic calculations; phase diagrams;

D O I：

10.1016/j.calphad.2007.04.005

中图分类号：

O414.1 [热力学];

学科分类号：

摘要：

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 beta-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. (c) 2007 Elsevier Ltd. All rights reserved.

引用

页码：457 / 467

页数：11

共 35 条

[1]

CHASE MW, 1985, J PHYS CHEM REF DATA, V14, P1

[2] PREPARATION AND PHYSICOCHEMICAL PROPERTIES OF MAGNESIUM ALANATE [J].

CLAUDY, P ;

BONNETOT, B ;

LETOFFE, JM .

JOURNAL OF THERMAL ANALYSIS, 1979, 15 (01) :119-128

[3] STUDY OF THERMAL-DECOMPOSITION OF COMPLEX METAL HYDRIDES [J].

DILTS, JA ;

ASHBY, EC .

INORGANIC CHEMISTRY, 1972, 11 (06) :1230-&

[4] SGTE DATA FOR PURE ELEMENTS [J].

DINSDALE, AT .

CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 1991, 15 (04) :317-425

[5] Solid-phase solvate-free formation of magnesium hydroaluminates Mg(AlH4)2 and MgAlH5 upon mechanochemical activation or heating of magnesium hydride and aluminum chloride mixtures [J].

Dymova, TN ;

Mal'tseva, NN ;

Konoplev, VN ;

Golovanova, AI ;

Aleksandrov, DP ;

Sizareva, AS .

RUSSIAN JOURNAL OF COORDINATION CHEMISTRY, 2003, 29 (06) :385-389

[6] THE PREPARATION AND SOME PROPERTIES OF MAGNESIUM HYDRIDE [J].

ELLINGER, FH ;

HOLLEY, CE ;

MCINTEER, BB ;

PAVONE, D ;

POTTER, RM ;

STARITZKY, E ;

ZACHARIASEN, WH .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1955, 77 (09) :2647-2648

[7] The structure of magnesium alanate [J].

Fichtner, M ;

Engel, J ;

Fuhr, O ;

Glöss, A ;

Rubner, O ;

Ahlrichs, R .

INORGANIC CHEMISTRY, 2003, 42 (22) :7060-7066

[8] Nanotechnological aspects in materials for hydrogen storage [J].

Fichtner, M .

ADVANCED ENGINEERING MATERIALS, 2005, 7 (06) :443-455

[9] Synthesis and structures of magnesium alanate and two solvent adducts [J].

Fichtner, M ;

Fuhr, O .

JOURNAL OF ALLOYS AND COMPOUNDS, 2002, 345 (1-2) :286-296

[10] Determination of the crystal structure of Mg(AlH4)2by combined X-ray and neutron diffraction [J].

Fossdal, A ;

Brinks, HW ;

Fichtner, M ;

Hauback, BC .

JOURNAL OF ALLOYS AND COMPOUNDS, 2005, 387 (1-2) :47-51

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