A Computational Study of the Effect of Adsorbed Nickel on the Hydrogen Storage Capacity in the Solid State on the Surface of Molybdenum Disulfide
Keywords:
Monolayer MoS2, Department of Energy (DOE) Targets, Density function theory (DFT), Adsorption, Approximation (GGA-PBE), CASTEP Program
Abstract
Hydrogen is a promising renewable energy carrier, but its safe storage remains a major challenge, particularly in achieving acceptable volumetric density. Recent research has explored solid compound storage methods. This study investigates the adsorption of nine hydrogen (H₂) molecules on a nickel-adsorbed molybdenum disulfide (MoS₂) supercell (3×3×1) using Density Functional Theory (DFT) and the CASTEP program. Geometry optimization was used to describe the system's exchange-correlation energy. Results showed that the hydrogen molecules, with binding energies between 0.28 eV and 0.73 eV, were adsorbed on the surface with a total adsorption energy of 3.4 eV. These binding energies suggest that hydrogen can be released through simple heating, indicating potential for practical storage applications.
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References
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[3] A. Arsad, M. H. Ani, R. Rahman, Z. Salam, and S. Mekhilef, "Hydrogen energy storage integrated hybrid renewable energy systems: A review analysis for future research directions," Renewable Sustainable Energy Rev., vol. 47, no. 39, pp. 17285-17312, 2022.
[4] J. O. Abe, A. Popoola, E. Ajenifuja, and O. M. Popoola, "Hydrogen energy, economy and storage: Review and recommendation," Int. J. Hydrogen Energy, vol. 44, no. 29, pp. 15072-15086, 2019.
[5] Y. S. Najjar, "Hydrogen safety: The road toward green technology," Int. J. Hydrogen Energy, vol. 38, no. 25, pp. 10716-10728, 2013.
[6] R. W. Schefer, W. G. Houf, and T. J. Williams, "Investigation of small-scale unintended releases of hydrogen: Buoyancy effects," Int. J. Hydrogen Energy, vol. 33, no. 17, pp. 4702-4712, 2008.
[7] A. Kovač, M. Paranos, and D. Marciuš, "Hydrogen in energy transition: A review," Int. J. Hydrogen Energy, vol. 46, no. 16, pp. 10016-10035, 2021.
[8] S. Kaskun, Y. Akinay, and M. Kayfeci, "Improved hydrogen adsorption of ZnO doped multi-walled carbon nanotubes," Int. J. Hydrogen Energy, vol. 45, no. 60, pp. 34949-34955, 2020.
[9] H. Liu, Y. Shen, L. Zhao, Y. Wei, and X. Qiu, "Y-decorated MoS₂ monolayer for promising hydrogen storage: A DFT study," Int. J. Hydrogen Energy, vol. 47, no. 24, pp. 12096-12106, 2022.
[10] P. Panigrahi, A. Kumar, A. Karton, R. Ahuja, and T. Hussain, "Remarkable improvement in hydrogen storage capacities of two-dimensional carbon nitride (g-C₃N₄) nanosheets under selected transition metal doping," Int. J. Hydrogen Energy, vol. 45, no. 4, pp. 3035-3045, 2020.
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[12] G. Qin, Q. Cui, B. Yun, L. Sun, A. Du, and Q. Sun, "High capacity and reversible hydrogen storage on two-dimensional C₂N monolayer membrane," Int. J. Hydrogen Energy, vol. 43, no. 21, pp. 9895-9901, 2018.
[13] C. Gong, X. Zhang, L. Zhou, W. Zhao, and L. Gu, "Electronic and optoelectronic applications based on 2D novel anisotropic transition metal dichalcogenides," Adv. Funct. Mater., vol. 4, no. 12, p. 1700231, 2017.
[14] P. De Miranda, E. Carreira, U. Icardi, and G. Nunes, "Brazilian hybrid electric-hydrogen fuel cell bus: Improved on-board energy management system," Int. J. Hydrogen Energy, vol. 42, no. 19, pp. 13949-13959, 2017.
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[16] J. Gong, S. Li, Y. Zhu, Z. Li, and H. Lu, "Surface engineering of Ni wires and rapid growth strategy of Ni-MOF synergistically contribute to high-performance fiber-shaped aqueous battery," Adv. Energy Mater., vol. 18, no. 42, p. 2204346, 2022.
[17] B. Qu, C. Li, C. Zhu, S. Wang, X. Zhang, and Y. Chen, "Growth of MoSe₂ nanosheets with small size and expanded spaces of (002) plane on the surfaces of porous N-doped carbon nanotubes for hydrogen production," Nanoscale, vol. 8, no. 38, pp. 16886-16893, 2016.
[18] D. K. Sharma, S. Kumar, and S. Auluck, "Electronic structure, defect properties, and hydrogen storage capacity of 2H-WS₂: A first-principles study," Int. J. Hydrogen Energy, vol. 43, no. 52, pp. 23126-23134, 2018.
[19] X. Wang, B. Li, D. R. Bell, W. Li, and R. Zhou, "Hydrogen and methane storage and release by MoS₂ nanotubes for energy storage," J. Mater. Chem. A, vol. 5, no. 44, pp. 23020-23027, 2017.
[20] I. Z. Hassan, H. A. Kadhem, and A. H. S. Mohammed, "DFT study of hexagonal boron nitride electronic properties using different types of exchange correlation functionals," Indian J. Pure Appl. Phys., vol. 61, no. 10, pp. 840-845, 2023.
[21] R. Ahmed and I. Hassan, "Study of the electronic properties of pure nanostructured hexagonal zinc oxide by DFT method," Al-Kitab J. Pure Sci., vol. 7, no. 2, pp. 78-88, 2023.
[22] S. Yang, L. Dong, Q. Zhang, Z. Zhang, and C. Zheng, "A DFT study on the outstanding hydrogen storage performance of the Ti-decorated MoS₂ monolayer," Surf. Interfaces, vol. 26, p. 101329, 2021.
[23] A. Sharma, M. Husain, A. Srivastava, and S. Khan, "DFT study of Ca-adsorbed MoS₂ monolayer for hydrogen storage application," Adv. Mater. Proc., vol. 3, no. 1, pp. 25-30, 2018.
[24] D. C. Young, Computational Chemistry: A Practical Guide for Applying Techniques to Real-World Problems, 9th ed., New York: John Wiley & Sons, 2001.
[25] I. Z. A. Hassan and S. M. Nayif, "Computational study of the effect of adsorbed lithium on solid-state hydrogen storage capacity of pristine and boron-doped graphene," Kirkuk J. Sci., vol. 15, no. 4, pp. 45-52, 2020.
Published
2024-10-22
How to Cite
Awad, H. M., & Hassan, I. Z. (2024). A Computational Study of the Effect of Adsorbed Nickel on the Hydrogen Storage Capacity in the Solid State on the Surface of Molybdenum Disulfide. Central Asian Journal of Theoretical and Applied Science, 5(6), 555-562. Retrieved from https://www.cajotas.centralasianstudies.org/index.php/CAJOTAS/article/view/1510
Section
Articles
This work is licensed under a Creative Commons Attribution 4.0 International License.
