Algerian Journal of Engineering and Technology

Yazarlar: Amina Ghomri, Salim Bouchentouf

Konular:-

Anahtar Kelimeler:Hydrogen Storage Materials,Nucleophilicity;,Alkali Metals,Alkaline Earth Metals,DFT Derived indices

Özet: 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. Cite as: Ghomri A, Bouchentouf S. Global nucleophilicity as electronic property for the study of Hydrogen storage materials capacities. Alg. J. Eng. Tech. 2020; 3: 058-063.  http://dx.doi.org/10.5281/zenodo.4404700 References          

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