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
Volume 5, Issue 1, January 2016, Pages: 5-17
Received: Dec. 22, 2015; Accepted: Jan. 5, 2016; Published: Jan. 21, 2016
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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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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.
Complex Hydrides, Geometrical Structure, Vibrational Spectra, Enthalpy of Dissociation, Enthalpy of Formation, Heterophase Decomposition, Hydrogen Storage Materials
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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, International Journal of Materials Science and Applications. Vol. 5, No. 1, 2016, pp. 5-17. doi: 10.11648/j.ijmsa.20160501.12
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