International Journal of Materials Science and Applications

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

Received: 22 December 2015    Accepted: 05 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 (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.

DOI 10.11648/j.ijmsa.20160501.12
Published in International Journal of Materials Science and Applications (Volume 5, Issue 1, January 2016)
Page(s) 5-17
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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), 2024. Published by Science Publishing Group

Keywords

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

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

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

  • 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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    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://download.sciencepg.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
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    DO  - 10.11648/j.ijmsa.20160501.12
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    JF  - International Journal of Materials Science and Applications
    JO  - International Journal of Materials Science and Applications
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    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
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