On the Molecular Structure of Aluminium Borohydride, Al(BH4)3.

Almenningen, A.; Gundersen, Grete; Haaland, Arne; Haug, A.; Enzell, Curt R.; Francis, Geraint L.

doi:10.3891/acta.chem.scand.22-0328

Cited by 62 publications

(48 citation statements)

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“…The most stable isomer of the AlB 3 H 12 cluster is known as aluminum borohydride or aluminum tetrahydroborate which is the chemical compound with the formula Al(BH 4 ) 3 . [25] To make the comparison between theoretical and experimental results, the calculated AlAB, BAB, BAH t , BAH b , AlAH t , and AlAH b average bond lengths are listed in Table 2, where H t and H b , indicate the terminal or bridge bonding of the hydrogen atom with boron or aluminum, respectively. Each boron atom, located at the corners of structure with the D 3h point group, is bonded to four hydrogen atoms.…”

Section: Structures and Stabilitiessupporting

confidence: 86%

“…Each boron atom, located at the corners of structure with the D 3h point group, is bonded to four hydrogen atoms. The AlAB, BAH b , and BAH t (2.16, 1.27, and 1.19 Å ) are in good agreement with the experimental values of 2.14, 1.28, and 1.19 Å [25] obtained using electron diffraction, and also in excellent agreement with the theoretical values of 2.14, 1.28, and 1.19 Å calculated at the MP2/6-311G** level of theory. [24,25,36,37] The experimental results show that the AlB 3 H 12 compound could be either of the D 3h (prismatic model) symmetry or of the D 3 (aprismatic model) symmetry.…”

Section: Structures and Stabilitiesmentioning

confidence: 90%

“…For these reasons, the determination and understanding of the stability and hydrogenation/dehydrogenation properties of aluminoborane hydrides are also of great interest. [24,25]. However, the best is to use only stoichiometric ratios without using the structural information from experimental observations or alleged geometry.…”

Section: Introductionmentioning

confidence: 99%

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Search for the global minimum structures of AlB₃H₂_n(n = 0 − 6) clusters

Muz

Canko

Ati̇ş³

et al. 2014

J. Comput. Chem.

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The global minimum structures of AlB3H2n (n = 0-6) clusters are determined using the stochastic search method at the B3LYP/6-31G level of theory. These initially specified geometries are recalculated using B3LYP and CCSD(T) methods using the 6-311++G(**) basis set. The structural and electronic properties of the two lowest-lying isomers are presented. The structural parameters obtained for aluminum borohydride are compared with the experimental and theoretical results. The H2 fragmentation energies of the most stable isomers are investigated. Chemical bonding analyses for the global minimum of AlB3H2n (n = 0-6) clusters are performed using the adaptive natural density partitioning method.

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Section: Structures and Stabilitiessupporting

confidence: 86%

Section: Structures and Stabilitiesmentioning

confidence: 90%

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Search for the global minimum structures of AlB₃H₂_n(n = 0 − 6) clusters

Muz

Canko

Ati̇ş³

et al. 2014

J. Comput. Chem.

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“…The theoretical maximum volumetric density of hydrogen in a metal hydride, assuming a closed packing of the hydrogen, is therefore 253 kg m −3 , which is 3.6 times the density of liquid hydrogen. The maximum density found in hydrides reaches 150 kg m −3 for Mg 2 FeH 6 and Al(BH 4 ) 3 [7]. All hydrides known with a gravimetrig hydrogen density greater than 3 mass% undergo a metal-semi conductor or a metal insulator transition upon hydrogen absorption.…”

Section: Introductionmentioning

confidence: 99%

Hydrogen density in nanostructured carbon, metals and complex materials

Züttel

Wenger

Sudan

et al. 2004

Materials Science and Engineering: B

118

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The challenge in the research on hydrogen storage materials is to pack hydrogen atoms or molecules as close as possible. Hydrogen absorbed in metals can reach a density of more than 150 kg m −3 (e.g. Mg 2 FeH 6 or Al(BH 4 ) 3 ) at atmospheric pressure. For metallic hydrides, however, due to the large atomic mass of the transition metals the gravimetric hydrogen density is limited to less than 5 mass%. Nanostructured carbon materials, e.g. carbon nanotubes or high surface area graphite absorb hydrogen at liquid nitrogen proportional to the specific surface area 1.5 mass%/1000 m 2 g −1 . Light weight group three metals, e.g. Al, B, are able to bind four hydrogen atoms and form together with an alkali metal an ionic or at least partially covalent compound. The complex hydrides can only be cycled in as nanostructured materials.

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“…Among the covalent compounds, Al(BH 4 ) 3 is believed to have a planar trigonal skeletal structure with double hydrogen bridges 1,2 , while Zr(BH 4 ) 4 , U(BH 4 ) 4 are all thought to have tetrahedral T d structures with triple bridges 3 . The borohydrides are among the most volatile compounds of the latter heavy metals; this characteristic is often used in their commercial purification.…”

Section: Introductionmentioning

confidence: 99%

Ab initio and DFT Studies of Be(BH4)2

Al‐Otaibi¹,

Tulbah²

2016

Orient. J. Chem

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In this study, the Ab initio and DFT calculations of optimized geometries, energy and vibrational spectra for the Beryllium borohydride Be(BH 4 ) 2 at different levels are achieved by Hartre -Fock (HF), perturbation theory (MP2) and density functional theory (B3LYP) methods. They utilize the 6-31G(d), 6-311G(d,p), 6-311+G(d,p) and 6-311++G(d,p) basis sets. The theoretical results showed that Beryllium borohydride with the D 2 d structure which contains two identical groups of double bridging hydrogen has the lowest energy at all levels. Consequently, this compound is considered as the most stable one and the results of IR and Raman Spectra at all levels support that. We found that both structures C s , C 3v have the structure of D 2d kind at all levels. The values of bond lengths for these two structures are identical to the bond lengths to the structure D 2d kind which confirms this theory.

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On the Molecular Structure of Aluminium Borohydride, Al(BH4)3.

Cited by 62 publications

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Search for the global minimum structures of AlB₃H₂_n(n = 0 − 6) clusters

Search for the global minimum structures of AlB₃H₂_n(n = 0 − 6) clusters

Hydrogen density in nanostructured carbon, metals and complex materials

Ab initio and DFT Studies of Be(BH4)2

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On the Molecular Structure of Aluminium Borohydride, Al(BH4)3.

Cited by 62 publications

References 0 publications

Search for the global minimum structures of AlB3H2n(n = 0 − 6) clusters

Search for the global minimum structures of AlB3H2n(n = 0 − 6) clusters

Hydrogen density in nanostructured carbon, metals and complex materials

Ab initio and DFT Studies of Be(BH4)2

Contact Info

Product

Resources

About

Search for the global minimum structures of AlB₃H₂_n(n = 0 − 6) clusters

Search for the global minimum structures of AlB₃H₂_n(n = 0 − 6) clusters