Gaseous Metal Hydrides MBeH3 and M2BeH4 (M = Li, Na): Quantum Chemical Study of Structure, Vibrational Spectra and Thermodynamic Properties

Awadhi Shomari; Tatiana P. Pogrebnaya; Alexander M. Pogrebnoi

doi:doi:10.11648/j.ijmsa.20160501.12

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Gaseous Metal Hydrides MBeH₃ and M₂BeH₄ (M = Li, Na): Quantum Chemical Study of Structure, Vibrational Spectra and Thermodynamic Properties

Awadhi Shomari, Tatiana P. Pogrebnaya, Alexander M. Pogrebnoi

Published in International Journal of Materials Science and Applications (Volume 5, Issue 1)

Received: 22 December 2015 Accepted: 5 January 2016 Published: 21 January 2016

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Abstract

The theoretical study of complex hydrides MBeH₃ and M₂BeH₄ (M = Li, Na) have been carried out using DFT MP2 methods with basis set 6-311++G (d, p). The optimized geometrical parameters, vibrational spectra and thermodynamic properties of the hydrides and subunits MH, M₂H⁺, M₂H₂, BeH₂, BeH₃⁻ have been determined. Two geometrical configurations, cyclic (C_2v) and linear (C_∞v), were found for pentaatomic MBeH₃ molecules, the cyclic isomer being predominant. Three isomers of M₂BeH₄ molecules were revealed of the following shapes: two-cycled (D_2d), polyhedral (C_2v) and hexagonal (C_2v). Among these structures polyhedral isomer was found to have the lowest energy. The relative abundance of the M₂BeH₄ isomers in saturated vapour was analyzed. The enthalpies of formation ∆_fH(0) of complex hydrides in gaseous phase were determined (in kJmol1): 105 ± 26 (LiBeH₃), 63 ± 37 (Li₂BeH₄), 121 ± 27 (NaBeH₃), and 117 ± 39 (Na₂BeH₄). The thermodynamic stability of the hydrides was examined through Gibbs free energies for heterophase decomposition.

Published in	International Journal of Materials Science and Applications (Volume 5, Issue 1)
DOI	10.11648/j.ijmsa.20160501.12
Page(s)	5-17
Creative Commons	This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.
Copyright	Copyright © The Author(s), 2016. Published by Science Publishing Group

Keywords

Complex Hydrides, Geometrical Structure, Vibrational Spectra, Enthalpy of Dissociation, Enthalpy of Formation, Heterophase Decomposition, Hydrogen Storage Materials

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APA Style

Awadhi Shomari, Tatiana P. Pogrebnaya, Alexander M. Pogrebnoi. (2016). Gaseous Metal Hydrides MBeH3 and M2BeH4 (M = Li, Na): Quantum Chemical Study of Structure, Vibrational Spectra and Thermodynamic Properties. International Journal of Materials Science and Applications, 5(1), 5-17. https://doi.org/10.11648/j.ijmsa.20160501.12

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ACS Style

Awadhi Shomari; Tatiana P. Pogrebnaya; Alexander M. Pogrebnoi. Gaseous Metal Hydrides MBeH3 and M2BeH4 (M = Li, Na): Quantum Chemical Study of Structure, Vibrational Spectra and Thermodynamic Properties. Int. J. Mater. Sci. Appl. 2016, 5(1), 5-17. doi: 10.11648/j.ijmsa.20160501.12

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AMA Style

Awadhi Shomari, Tatiana P. Pogrebnaya, Alexander M. Pogrebnoi. Gaseous Metal Hydrides MBeH3 and M2BeH4 (M = Li, Na): Quantum Chemical Study of Structure, Vibrational Spectra and Thermodynamic Properties. Int J Mater Sci Appl. 2016;5(1):5-17. doi: 10.11648/j.ijmsa.20160501.12

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@article{10.11648/j.ijmsa.20160501.12,
  author = {Awadhi Shomari and Tatiana P. Pogrebnaya and Alexander M. Pogrebnoi},
  title = {Gaseous Metal Hydrides MBeH3 and M2BeH4 (M = Li, Na): Quantum Chemical Study of Structure, Vibrational Spectra and Thermodynamic Properties},
  journal = {International Journal of Materials Science and Applications},
  volume = {5},
  number = {1},
  pages = {5-17},
  doi = {10.11648/j.ijmsa.20160501.12},
  url = {https://doi.org/10.11648/j.ijmsa.20160501.12},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijmsa.20160501.12},
  abstract = {The theoretical study of complex hydrides MBeH3 and M2BeH4 (M = Li, Na) have been carried out using DFT MP2 methods with basis set 6-311++G (d, p). The optimized geometrical parameters, vibrational spectra and thermodynamic properties of the hydrides and subunits MH, M2H+, M2H2, BeH2, BeH3− have been determined. Two geometrical configurations, cyclic (C2v) and linear (C∞v), were found for pentaatomic MBeH3 molecules, the cyclic isomer being predominant. Three isomers of M2BeH4 molecules were revealed of the following shapes: two-cycled (D2d), polyhedral (C2v) and hexagonal (C2v). Among these structures polyhedral isomer was found to have the lowest energy. The relative abundance of the M2BeH4 isomers in saturated vapour was analyzed. The enthalpies of formation ∆fH(0) of complex hydrides in gaseous phase were determined (in kJmol1): 105 ± 26 (LiBeH3), 63 ± 37 (Li2BeH4), 121 ± 27 (NaBeH3), and 117 ± 39 (Na2BeH4). The thermodynamic stability of the hydrides was examined through Gibbs free energies for heterophase decomposition.},
 year = {2016}
}

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TY  - JOUR
T1  - Gaseous Metal Hydrides MBeH3 and M2BeH4 (M = Li, Na): Quantum Chemical Study of Structure, Vibrational Spectra and Thermodynamic Properties
AU  - Awadhi Shomari
AU  - Tatiana P. Pogrebnaya
AU  - Alexander M. Pogrebnoi
Y1  - 2016/01/21
PY  - 2016
N1  - https://doi.org/10.11648/j.ijmsa.20160501.12
DO  - 10.11648/j.ijmsa.20160501.12
T2  - International Journal of Materials Science and Applications
JF  - International Journal of Materials Science and Applications
JO  - International Journal of Materials Science and Applications
SP  - 5
EP  - 17
PB  - Science Publishing Group
SN  - 2327-2643
UR  - https://doi.org/10.11648/j.ijmsa.20160501.12
AB  - The theoretical study of complex hydrides MBeH3 and M2BeH4 (M = Li, Na) have been carried out using DFT MP2 methods with basis set 6-311++G (d, p). The optimized geometrical parameters, vibrational spectra and thermodynamic properties of the hydrides and subunits MH, M2H+, M2H2, BeH2, BeH3− have been determined. Two geometrical configurations, cyclic (C2v) and linear (C∞v), were found for pentaatomic MBeH3 molecules, the cyclic isomer being predominant. Three isomers of M2BeH4 molecules were revealed of the following shapes: two-cycled (D2d), polyhedral (C2v) and hexagonal (C2v). Among these structures polyhedral isomer was found to have the lowest energy. The relative abundance of the M2BeH4 isomers in saturated vapour was analyzed. The enthalpies of formation ∆fH(0) of complex hydrides in gaseous phase were determined (in kJmol1): 105 ± 26 (LiBeH3), 63 ± 37 (Li2BeH4), 121 ± 27 (NaBeH3), and 117 ± 39 (Na2BeH4). The thermodynamic stability of the hydrides was examined through Gibbs free energies for heterophase decomposition.
VL  - 5
IS  - 1
ER  -

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Author Information

Awadhi Shomari

Department of Materials, Energy Science and Engineering, the Nelson Mandela African Institution of Science and Technology (NM–AIST), Arusha, Tanzania
Tatiana P. Pogrebnaya

Department of Materials, Energy Science and Engineering, the Nelson Mandela African Institution of Science and Technology (NM–AIST), Arusha, Tanzania
Alexander M. Pogrebnoi

Department of Materials, Energy Science and Engineering, the Nelson Mandela African Institution of Science and Technology (NM–AIST), Arusha, Tanzania

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Awadhi Shomari, Tatiana P. Pogrebnaya, Alexander M. Pogrebnoi. (2016). Gaseous Metal Hydrides MBeH3 and M2BeH4 (M = Li, Na): Quantum Chemical Study of Structure, Vibrational Spectra and Thermodynamic Properties. International Journal of Materials Science and Applications, 5(1), 5-17. https://doi.org/10.11648/j.ijmsa.20160501.12

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ACS Style

Awadhi Shomari; Tatiana P. Pogrebnaya; Alexander M. Pogrebnoi. Gaseous Metal Hydrides MBeH3 and M2BeH4 (M = Li, Na): Quantum Chemical Study of Structure, Vibrational Spectra and Thermodynamic Properties. Int. J. Mater. Sci. Appl. 2016, 5(1), 5-17. doi: 10.11648/j.ijmsa.20160501.12

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AMA Style

Awadhi Shomari, Tatiana P. Pogrebnaya, Alexander M. Pogrebnoi. Gaseous Metal Hydrides MBeH3 and M2BeH4 (M = Li, Na): Quantum Chemical Study of Structure, Vibrational Spectra and Thermodynamic Properties. Int J Mater Sci Appl. 2016;5(1):5-17. doi: 10.11648/j.ijmsa.20160501.12

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@article{10.11648/j.ijmsa.20160501.12,
  author = {Awadhi Shomari and Tatiana P. Pogrebnaya and Alexander M. Pogrebnoi},
  title = {Gaseous Metal Hydrides MBeH3 and M2BeH4 (M = Li, Na): Quantum Chemical Study of Structure, Vibrational Spectra and Thermodynamic Properties},
  journal = {International Journal of Materials Science and Applications},
  volume = {5},
  number = {1},
  pages = {5-17},
  doi = {10.11648/j.ijmsa.20160501.12},
  url = {https://doi.org/10.11648/j.ijmsa.20160501.12},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijmsa.20160501.12},
  abstract = {The theoretical study of complex hydrides MBeH3 and M2BeH4 (M = Li, Na) have been carried out using DFT MP2 methods with basis set 6-311++G (d, p). The optimized geometrical parameters, vibrational spectra and thermodynamic properties of the hydrides and subunits MH, M2H+, M2H2, BeH2, BeH3− have been determined. Two geometrical configurations, cyclic (C2v) and linear (C∞v), were found for pentaatomic MBeH3 molecules, the cyclic isomer being predominant. Three isomers of M2BeH4 molecules were revealed of the following shapes: two-cycled (D2d), polyhedral (C2v) and hexagonal (C2v). Among these structures polyhedral isomer was found to have the lowest energy. The relative abundance of the M2BeH4 isomers in saturated vapour was analyzed. The enthalpies of formation ∆fH(0) of complex hydrides in gaseous phase were determined (in kJmol1): 105 ± 26 (LiBeH3), 63 ± 37 (Li2BeH4), 121 ± 27 (NaBeH3), and 117 ± 39 (Na2BeH4). The thermodynamic stability of the hydrides was examined through Gibbs free energies for heterophase decomposition.},
 year = {2016}
}

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TY  - JOUR
T1  - Gaseous Metal Hydrides MBeH3 and M2BeH4 (M = Li, Na): Quantum Chemical Study of Structure, Vibrational Spectra and Thermodynamic Properties
AU  - Awadhi Shomari
AU  - Tatiana P. Pogrebnaya
AU  - Alexander M. Pogrebnoi
Y1  - 2016/01/21
PY  - 2016
N1  - https://doi.org/10.11648/j.ijmsa.20160501.12
DO  - 10.11648/j.ijmsa.20160501.12
T2  - International Journal of Materials Science and Applications
JF  - International Journal of Materials Science and Applications
JO  - International Journal of Materials Science and Applications
SP  - 5
EP  - 17
PB  - Science Publishing Group
SN  - 2327-2643
UR  - https://doi.org/10.11648/j.ijmsa.20160501.12
AB  - The theoretical study of complex hydrides MBeH3 and M2BeH4 (M = Li, Na) have been carried out using DFT MP2 methods with basis set 6-311++G (d, p). The optimized geometrical parameters, vibrational spectra and thermodynamic properties of the hydrides and subunits MH, M2H+, M2H2, BeH2, BeH3− have been determined. Two geometrical configurations, cyclic (C2v) and linear (C∞v), were found for pentaatomic MBeH3 molecules, the cyclic isomer being predominant. Three isomers of M2BeH4 molecules were revealed of the following shapes: two-cycled (D2d), polyhedral (C2v) and hexagonal (C2v). Among these structures polyhedral isomer was found to have the lowest energy. The relative abundance of the M2BeH4 isomers in saturated vapour was analyzed. The enthalpies of formation ∆fH(0) of complex hydrides in gaseous phase were determined (in kJmol1): 105 ± 26 (LiBeH3), 63 ± 37 (Li2BeH4), 121 ± 27 (NaBeH3), and 117 ± 39 (Na2BeH4). The thermodynamic stability of the hydrides was examined through Gibbs free energies for heterophase decomposition.
VL  - 5
IS  - 1
ER  -

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