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

Abstract

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.

DOI

Downloads

Download data is not yet available.

Metrics

Metrics Loading ...

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.

References

Schumacher K. Public acceptance of renewable energies–an empirical investigation across countries and technologies. KIT Scientific Publishing; 2019. https://doi.org/10.5445/KSP/1000097148.

Kan S, Chen B, Chen G. Worldwide energy use across global supply chains: Decoupled from economic growth?. Applied Energy. 2019;250:1235-1245. https://doi.org/10.1016/j.apenergy.2019.05.104.

Fontes CH, Freires FG. Sustainable and renewable energy supply chain: A system dynamics overview. Renewable and Sustainable Energy Reviews. 2018;82:247-259. https://doi.org/10.1016/j.rser.2017.09.033.

Ibrahim H, Ilinca A, Perron J. Energy storage systems—Characteristics and comparisons. Renewable and sustainable energy reviews. 2008;12(5):1221-1250. https://doi.org/10.1016/j.rser.2007.01.023.

Doenitz W, Schmidberger R, Steinheil E, Streicher R. Hydrogen production by high temperature electrolysis of water vapour. International Journal of Hydrogen Energy. 1980;5(1):55-63.

Haugen DM, Musser S, Kalambakal V, E. alternatives, Opposing viewpoints, Detroit, n.d.

Meyer LH, Sanklecha P, editors. Climate justice and historical emissions. Cambridge University Press; 2017.

Kothari R, Buddhi D, Sawhney RL. Comparison of environmental and economic aspects of various hydrogen production methods. Renewable and Sustainable Energy Reviews. 2008;12(2):553-563. https://doi.org/10.1016/j.rser.2006.07.012.

Yan XL, Hino R, editors. Nuclear hydrogen production handbook. CRC press; 2016.

Momirlan M, Veziroglu TN. The properties of hydrogen as fuel tomorrow in sustainable energy system for a cleaner planet. International journal of hydrogen energy. 2005;30(7):795-802. https://doi.org/10.1016/j.ijhydene.2004.10.011.

Elam CC, Padró CE, Sandrock G, Luzzi A, Lindblad P, Hagen EF. Realizing the hydrogen future: the International Energy Agency's efforts to advance hydrogen energy technologies. International Journal of Hydrogen Energy. 2003;28(6):601-607. https://doi.org/10.1016/S0360-3199(02)00147-7.

Sartbaeva A, Kuznetsov VL, Wells SA, Edwards PP. Hydrogen nexus in a sustainable energy future. Energy & Environmental Science. 2008;1(1):79-85. https://doi.org/10.1039/B810104N.

Abe JO, Popoola AP, Ajenifuja E, Popoola OM. Hydrogen energy, economy and storage: review and recommendation. International Journal of Hydrogen Energy. 2019;44(29):15072-15086. https://doi.org/10.1016/j.ijhydene.2019.04.068.

Vivas FJ, De las Heras A, Segura F, Andújar JM. A review of energy management strategies for renewable hybrid energy systems with hydrogen backup. Renewable and Sustainable Energy Reviews. 2018;82:126-55. https://doi.org/10.1016/j.rser.2017.09.014.

Zaluska A, Zaluski L, Ström-Olsen JO. Sodium alanates for reversible hydrogen storage. Journal of Alloys and Compounds. 2000;298(1-2):125-134.

Noh JS, Agarwal RK, Schwarz JA. Hydrogen storage systems using activated carbon. International journal of hydrogen energy. 1987;12(10):693-700.

Sevilla M, Mokaya R. Energy storage applications of activated carbons: supercapacitors and hydrogen storage. Energy & Environmental Science. 2014;7(4):1250-1280. https://doi.org/10.1039/C3EE43525C.

Almasoudi A, Mokaya R. Preparation and hydrogen storage capacity of templated and activated carbons nanocast from commercially available zeolitic imidazolate framework. Journal of Materials Chemistry. 2012;22(1):146-52. https://doi.org/10.1039/C1JM13314D.

Broom DP. Hydrogen storage materials : the characterisation of their storage properties. Green energy and technology, Springer. xii, London ; New York, 2011.

Kojima Y. Hydrogen storage materials for hydrogen and energy carriers. International Journal of Hydrogen Energy. 2019;44(33):18179-18192. https://doi.org/10.1016/j.ijhydene.2019.05.119.

Ren J, Musyoka NM, Langmi HW, Mathe M, Liao S. Current research trends and perspectives on materials-based hydrogen storage solutions: a critical review. International journal of hydrogen energy. 2017;42(1):289-311. https://doi.org/10.1016/j.ijhydene.2016.11.195.

Ng HD, Lee JH. Comments on explosion problems for hydrogen safety. Journal of Loss Prevention in the Process Industries. 2008;21(2):136-46. https://doi.org/10.1016/j.jlp.2007.06.001.

Corrigan DA, Srinivasan S. in: Proceedings of the Symposium on Hydrogen Storage Materials, Batteries, and Electrochemistry. Proceedings / Electrochemical Society 1992, Electrochemical Society. viii, Pennington, NJ, n.d.: p. 452. https://www.osti.gov/biblio/6151442.

Paul-Boncour V, Percheron-Guégan A. Thermodynamic properties of hydrogen storage materials. In Hydrogen Storage Materials 2018 (pp. 13-17). Springer, Berlin, Heidelberg.

Pauling L. The Nature of the Chemical Bond. Application of Results Obtained From the Quantum Mechanics And From A Theory Of Paramagnetic Susceptibility To The Structure Of Molecules, Cornell university press Ithaca, New York, 1960.

Sen KD, Jorgensen CK, Electronegativity structure and Bonding. 66 (1987).

Parr R, Yang W. Density-Functional Theory of Atoms and Molecules, Clarendon;1989, Oxford, n.d.

Hohenberg P, Kohn WJ. Density functional theory (DFT). Phys. Rev. 1964;136:B864.https://doi.org/10.1103/PhysRev.136.B864.

Kohn W, Sham LJ. Self-consistent equations including exchange and correlation effects. Physical review. 1965;140(4A):A1133.

Yang W, Parr RG. Hardness, softness, and the fukui function in the electronic theory of metals and catalysis. Proceedings of the National Academy of Sciences. 1985;82(20):6723-6726.

Koopmans T. Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den einzelnen Elektronen eines Atoms. physica. 1934;1(1-6):104-113.

Parr RG, Szentpaly LV, Liu S. Electrophilicity index. Journal of the American Chemical Society. 1999;121(9):1922-1924. https://doi.org/10.1021/ja983494x.

Domingo LR, Aurell MJ, Pérez P, Contreras R. Quantitative characterization of the global electrophilicity power of common diene/dienophile pairs in Diels–Alder reactions. Tetrahedron. 2002;58(22):4417-23.

Domingo LR, Chamorro E, Pérez P. Understanding the reactivity of captodative ethylenes in polar cycloaddition reactions. A theoretical study. The Journal of organic chemistry. 2008;73(12):4615-4624.https://doi.org/10.1021/jo800572a.

Lee C, Yang W, Parr RG. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Physical review B. 1988;37(2):785. https://doi.org/10.1103/PhysRevA.38.3098.

Becke AD. Becke’s three parameter hybrid method using the LYP correlation functional. J. Chem. Phys. 1993;98(492):5648-5652.

Frisch M, Gaussian 09, Gaussian 09, Revision A.1, Gaussian, Wallingford.CT. USA, 2009

Published
2020-12-28
How to Cite
1.
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: http://www.jetjournal.org/index.php/ajet/article/view/79