Thermodynamic Properties of Aluminum Hydride

Sinke, G. C.; Walker, Lynn C.; Oetting, F.L.; Stull, D. R.

doi:10.1063/1.1712294

Cited by 148 publications

(105 citation statements)

References 6 publications

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“…Results of the calculation proved to be in a satisfactory agreement with the experimental C P (T ) dependences from [3,4], but a noticeable systematic departure was observed in rather wide temperature intervals. To ascertain the origin of this discrepancy, we additionally measured the C P (T ) dependences of α-AlH 3 at 6-30 K and of both α-AlH 3 and α-AlD 3 at 130-320 K.…”

Section: Introductionsupporting

confidence: 70%

“…test for the correctness of the assumed interpretation of the complex vibrational spectrum of α-AlH 3 . In its turn, the accurately constructed g(ω) spectrum can be used to calculate the heat capacity (and therefore all standard thermodynamical functions) of α-AlH 3 at temperatures much exceeding its decomposition temperature at ambient pressure, and this is useful for applications.…”

Section: Introductionmentioning

confidence: 99%

“…The spectra of phonon density of states were earlier constructed for both α-AlH 3 and α-AlD 3 using inelastic neutron scattering [2]. The heat capacity at constant pressure, C P , was measured for α-AlH 3 at temperatures 30-298 K [3] and 15-300 K [4] and for α-AlD 3 at 15-340 K [4].…”

Section: Introductionmentioning

confidence: 99%

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Heat capacity of α-AlH₃and α-AlD₃at temperatures up to 1000 K

Antonov

Kolesnikov

Markushkin

et al. 2008

J. Phys.: Condens. Matter

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The densest α modification of AlH 3 and AlD 3 is thermodynamically stable at high hydrogen pressures. At ambient pressure, α-AlH 3 and α-AlD 3 rapidly and irreversibly decompose to Al and H 2 or D 2 gas when heated to about 420 and 520 K, respectively. In the present paper, the heat capacities at constant volume (C V ) and at constant pressure (C P ) are calculated for α-AlH 3 and α-AlD 3 at a pressure of 1 atm and temperatures 0-1000 K using the phonon densities of states determined earlier by inelastic neutron scattering at helium temperatures (Kolesnikov et al 2007 Phys. Rev. B 76 064302). The C P (T ) dependence of AlH 3 is also measured at temperatures 6-30 K and 130-320 K and that of AlD 3 at 130-320 K in order to compensate for the scatter in the literature data and to improve the accuracy of the calculated C V and C P dependences at low temperatures.

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Section: Introductionsupporting

confidence: 70%

Section: Introductionmentioning

confidence: 99%

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Heat capacity of α-AlH₃and α-AlD₃at temperatures up to 1000 K

Antonov

Kolesnikov

Markushkin

et al. 2008

J. Phys.: Condens. Matter

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“…To rehydride Al back to AlH 3 hydrogen gas pressures of over 2.5 GPa are needed. 6,7 AlH 3 has a low decomposition enthalpy of about 1.82 kcal/mol H 2 , 8 which is 20% that of NaAlH 4 . 9 The decomposition rate of AlH 3 can be tuned through nanostructuring ͑particle size reduction͒.…”

Section: Introductionmentioning

confidence: 85%

“…2͒ to −2.72Ϯ 0.2 kcal/ mol H 2 . 8 In the gas phase, there is a thermodynamically driven agglomeration of AlH 3 molecules due to the tendency of the system toward attaining a lower free energy configurations. In the initial stages the dominant factor contributing to desorption of hydrogen is the local rise in temperature during the agglomeration process, which weakens/dissociates the Al-H bond.…”

Section: Discussionmentioning

confidence: 99%

Parametrization of a reactive force field for aluminum hydride

Ojwang

Santen

Kramer

et al. 2009

The Journal of Chemical Physics

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A reactive force field, REAXFF, for aluminum hydride has been developed based on density functional theory ͑DFT͒ derived data. REAXFF AlH 3 is used to study the dynamics governing hydrogen desorption in AlH 3 . During the abstraction process of surface molecular hydrogen charge transfer is found to be well described by REAXFF AlH 3 . Results on heat of desorption versus cluster size show that there is a strong dependence of the heat of desorption on the particle size, which implies that nanostructuring enhances desorption process. In the gas phase, it was observed that small alane clusters agglomerated into a bigger cluster. After agglomeration molecular hydrogen was desorbed from the structure. This thermodynamically driven spontaneous agglomeration followed by desorption of molecular hydrogen provides a mechanism on how mobile alane clusters can facilitate the mass transport of aluminum atoms during the thermal decomposition of NaAlH 4 .

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Aspects of the Chemical Energetics of Carbon–Aluminum Bonded Species

Slayden

Liebman

2016

Patai's Chemistry of Functional Groups

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The current chapter discusses the chemical energetics of carbon‐aluminum bonded species, both the “conventional” trivalent organoaluminum compounds such as monomeric Me 3 Al and its dimer and a variety of species of often surprising stoichiometry and structure. The study begins with the “simple” binary aluminum carbides, starting with AlC (neutral and ions). Incorporation of hydrogen leads to consideration of dimethylaluminum ionic compounds derived from the cationic [Me 2 Al] + and anionic [Me 2 AlO] − . Methyldialuminum species with one Al–Al bond and at least one Al–C bond, ranging from [Al 2 Me] + to [Al 2 Me 7 ] − , are then examined. The experimental enthalpies of formation, vaporization and dimerization of trialkylalanes are tabulated. The most recent enthalpy of formation value for Et3Al is used to recommend slightly revised enthalpies of formation for trialkylalanes and the related alkylaluminum hydrides and halides. The interplay of aluminum and aromaticity is reviewed in the context of aluminum rich rings and clusters, relatively classical heterocycles such as aluminoles, and binding of neutral and cationic monoatomic Al with aromatics. The chapter closes with a discussion of aluminum halide complexes of benzene and cyclobutadiene derivatives.

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Thermodynamic Properties of Aluminum Hydride

Cited by 148 publications

References 6 publications

Heat capacity of α-AlH₃and α-AlD₃at temperatures up to 1000 K

Heat capacity of α-AlH₃and α-AlD₃at temperatures up to 1000 K

Parametrization of a reactive force field for aluminum hydride

Aspects of the Chemical Energetics of Carbon–Aluminum Bonded Species

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Thermodynamic Properties of Aluminum Hydride

Cited by 148 publications

References 6 publications

Heat capacity of α-AlH3and α-AlD3at temperatures up to 1000 K

Heat capacity of α-AlH3and α-AlD3at temperatures up to 1000 K

Parametrization of a reactive force field for aluminum hydride

Aspects of the Chemical Energetics of Carbon–Aluminum Bonded Species

Contact Info

Product

Resources

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Heat capacity of α-AlH₃and α-AlD₃at temperatures up to 1000 K

Heat capacity of α-AlH₃and α-AlD₃at temperatures up to 1000 K