Mechanical and Structural Evaluation of LiSrH3 Perovskite Hydride for Solid State Hydrogen Storage Purposes

Year 2022, , 799 - 804, 31.08.2022

Selgin Al , Çağatay Yamçıçıer

https://doi.org/10.16984/saufenbilder.1073242

Abstract

Increasing catastrophic climate events, energy needs, human population lead to look for clean, cheap and environmentally friendly energy production methods and sources. International agreements have been made to lower carbon emissions and support carbon free way of energy productions. Hydrogen technology is suggested one excellent way of accomplishing these aims. Hydrogen is an excellent energy carrier with almost zero carbon emission and high efficiency. There are four steps to make hydrogen energy ready for usage: production, transportation, storage and converting it to electricity. Each steps have its own obstacles to be overcome. Among the storage methods, solid state storage of hydrogen is very promising since it allows us to store hydrogen in high content safely. Thus, there are intense ongoing research on this area. Therefore, this study adopts a well proved, time and cost saving method density functional theory to search and evaluate mechanical and electronic properties of LiSrH3 perovskite hydride with space group Pm3 ̅m (221) for hydrogen storage purposes. Two critical parameters gravimetric hydrogen density and hydrogen desorption temperature along with elastic constants, Poisson’s ratio, Shear, bulk, Young modulus are collected and discussed. The mechanical evaluation is demonstrated that LiSrH3 is a mechanically stable material, however, elastic constant evaluation is showed that it is a brittle material which can be an obstacle when handling the material. The electronic band structure is also obtained which demonstrated an indirect band gap of 3.65 eV.

Keywords

solid state, hydrogen storage, mechanical stability, elastic properties.

References

• [1] C. Tarhan, M. A. Çil, "A study on hydrogen, the clean energy of the future: Hydrogen storage methods," Journal of Energy Storage, vol. 40, p. 102676, 2021.
• [2] M. Hirscher, V.A. Yartys, M. Baricco, J.B. von Colbe, D. Blanchard, Jr, R.C. Bowman, D.P. Broom, C.E. Buckley, F. Chang, P. Chen, Y.W. Cho "Materials for hydrogen-based energy storage – past, recent progress and future outlook," Journal of Alloys and Compounds, vol. 827, p. 153548, 2020.
• [3] H. H. Raza, G. Murtaza, Umm-e-Hani, N. Muhammad, S. M. Ramay, "First-principle investigation of XSrH3 (X = K and Rb) perovskite-type hydrides for hydrogen storage," International Journal of Quantum Chemistry, vol. 120, no. 24, p. e26419, 2020.
• [4] P. Vajeeston, P. Ravindran, H. Fjellvag, "Structural phase stability studies on MBeH3 (M = Li, Na, K, Rb, Cs) from density functional calculations," (in English), Inorganic Chemistry, Article vol. 47, no. 2, pp. 508-514, 2008.
• [5] B. Rehmat, M. A. Rafiq, Y. Javed, Z. Irshad, N. Ahmed, S. M. Mirza, "Elastic properties of perovskite-type hydrides LiBeH3 and NaBeH3 for hydrogen storage," International Journal of Hydrogen Energy, vol. 42, no. 15, pp. 10038-10046, 2017.
• [6] A. H. Reshak, M. Y. Shalaginov, Y. Saeed, I. V. Kityk, S. Auluck, "First-Principles Calculations of Structural, Elastic, Electronic, and Optical Properties of Perovskite-type KMgH3 Crystals: Novel Hydrogen Storage Material," The Journal of Physical Chemistry B, vol. 115, no. 12, pp. 2836-2841, 2011.
• [7] P. Ordejón, E. Artacho, J. M. Soler, "Self-consistent order-N density-functional calculations for very large systems," Physical Review B, vol. 53, no. 16, p. R10441, 1996.
• [8] J. P. Perdew, K. Burke, M. Ernzerhof, "Generalized Gradient Approximation Made Simple," Physical Review Letters, vol. 77, no. 18, pp. 3865-3868, 1996.
• [9] G. D. Yıldız, Y. G. Yıldız, S. AL, A. İyigör, N. Arıkan, "Computational investigations of mechanic, electronic and lattice dynamic properties of yttrium based compounds," International Journal of Modern Physics B, vol. 32, no. 20, p. 1850214, 2018.
• [10] S. Al, N. Arikan, S. Demir, A. Iyigör, "Lattice dynamic properties of Rh2 XAl (X= Fe and Y) alloys," Physica B: Condensed Matter, vol. 531, pp. 16-20, 2018.
• [11] S. Al, A. Iyigor, "Structural, electronic, elastic and thermodynamic properties of hydrogen storage magnesium-based ternary hydrides," Chemical Physics Letters, vol. 743, p. 137184, 2020.
• [12] S. Al, "Elastic and thermodynamic properties of cubic perovskite type NdXO3 (X=Ga, In)," The European Physical Journal B, vol. 94, no. 5, p. 108, 2021.
• [13] D. G. Pettifor, "Theoretical predictions of structure and related properties of intermetallics," Materials Science and Technology, vol. 8, no. 4, pp. 345-349, 1992.
• [14] C. Kurkcu, S. Al, C. Yamcicier, "Ab-initio study of structural, electronic, elastic, phonon properties, and phase transition path of sodium selenite," Chemical Physics, vol. 539, p. 110934, 2020.
• [15] M. Hadi, M. Nasir, M. Roknuzzaman, M. Rayhan, S. Naqib, A. Islam, "First‐principles prediction of mechanical and bonding characteristics of new T2 superconductor Ta5GeB2," J physica status solidi, vol. 253, no. 10, pp. 2020-2026, 2016.
• [16] S. Al, C. Kurkcu, C. Yamcicier, "Structural evolution, mechanical, electronic and vibrational properties of high capacity hydrogen storage TiH4," International Journal of Hydrogen Energy, vol. 45, no. 55, pp. 30783-30791, 2020.
• [17] H. H. Raza, G. Murtaza, R. M. A. Khalil, "Optoelectronic and thermal properties of LiXH3 (X= Ba, Sr and Cs) for hydrogen storage materials: a first principle study," J Solid State Communications, vol. 299, p. 113659, 2019.
• [18] S. Al, N. Arikan, A. Iyigör, "Investigations of Structural, Elastic, Electronic and Thermodynamic Properties of X2TiAl Alloys: A Computational Study," Zeitschrift für Naturforschung A, vol. 73, no. 9, pp. 859-867, 2018.
• [19] A. Iyigor, "Investigations of structural, elastic, electronic, vibrational and thermodynamic properties of RhMnX (X = Sb and Sn)," Materials Research Express, vol. 6, no. 11, p. 116110, 2019.
• [20] P. Li, J. Zhang, S. Ma, Y. Zhang, H. Jin, S. Mao, "First-principles investigations on structural stability, elastic and electronic properties of Co7M6 (M= W, Mo, Nb) µ phases," Molecular Simulation, vol. 45, no. 9, pp. 752-758, 2019.
• [21] S. Chen, Y. Sun, Y.-H. Duan, B. Huang,, M.-J. Peng, "Phase stability, structural and elastic properties of C15-type Laves transition-metal compounds MCo2 from first-principles calculations," Journal of Alloys and Compounds, vol. 630, pp. 202-208, 2015.
• [22] C. Kürkçü, Ç. Yamçıçıer, "Structural, electronic, elastic and vibrational properties of two dimensional graphene-like BN under high pressure," Solid State Communications, vol. 303-304, p. 113740, 2019.
• [23] Q. Zeng, K. Su, L. Zhang, Y. Xu, L. Cheng, X. Yan, "Evaluation of the Thermodynamic Data of CH3SiCl3 Based on Quantum Chemistry Calculations," Journal of physical and chemical reference data, vol. 35, no. 3, pp. 1385-1390, 2006.
• [24] S. Al, C. Kurkcu, C. Yamcicier, "High pressure phase transitions and physical properties of Li2MgH4; implications for hydrogen storage," International Journal of Hydrogen Energy, vol. 45, no. 7, pp. 4720-4730, 2020.