Global nucleophilicity as electronic property for the study of Hydrogen storage materials capacities

  • Amina Ghomri High School of Applied Sciences ESSA Tlemcen, BPN° 165 Belhorizon Tlemcen, Algeria.
  • Salim Bouchentouf University of Saida - Dr. Moulay Tahar, Faculty of Technology, Saida, Algeria
Keywords: Hydrogen Storage Materials, Nucleophilicity;, Alkali Metals, Alkaline Earth Metals, DFT Derived indices


Our aim in the present work is to perform a theoretical study of the efficiency on hydrogen storage of a series of metal functionalized systems by means of global reactivity indices derived from density functional theory, and put in evidence the ability of the nucleophilicity whitch is a simple global index to explain material hydrogen storage. In the present paper theoretical calculations were carried out at the M05-6/6-311+G(d) level of the theory by means of Gaussian 09 software. All systems geometries were optimised at the same level and the global indices were then evaluated using the optimised structures.  The studied systems were divided into two series where the first series contained 12 systems MX each (M=Li, Na, K; X=H, AlH4, BH4, NH2) and the second one contained 8 systems MX2each (M=Mg, Ca). The obtained results and after comparison with experimental data, showed that nucleophilicity index is directly related to the predicted storage capacities by inversed trends. Considering the obtained results, it can concluded that Density Functional Theory (DFT) derived indices namely nucleophilicity is  an important parameter which can be used for modelling and designing a potential new hydrogen storage material.



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Author Biography

Amina Ghomri, High School of Applied Sciences ESSA Tlemcen, BPN° 165 Belhorizon Tlemcen, Algeria.

Also Affilated to : Laboratory of Natural and Bioactive Substances (LASNABIO), Département de chimie, B.P 119, Tlemcen (13000), Algria.


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How to Cite
Ghomri A, Bouchentouf S. Global nucleophilicity as electronic property for the study of Hydrogen storage materials capacities. Alger. J. Eng. Technol. [Internet]. 2020Dec.28 [cited 2024Apr.17];30:058-63. Available from: