Murefah mana Al-Anazy , Ghulam M. Mustafa , Omar Zayed , Bisma Younas , Tariq M. Al-Daraghmeh , Noura Dawas Alkhaldi , Ayman S. Alofi , Afaf Khadr Alqorashi , Imen kebaili , Q. Mahmood
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引用次数: 0
摘要
氢作为能源的潜力使储氢成为当今时代的一个重要研究领域。创新的包晶化合物已成为研究储氢应用的焦点。在本研究中,我们通过密度泛函理论(DFT)研究了 RbXH3(X = Mg/Ca/Sr/Ba)包晶氢化物。我们的研究涵盖了对电子结构、机械稳定性、弹性特性以及光学和热电响应的分析。研究揭示了 RbXH3 的立方晶体结构,X = Mg、Ca、Sr 和 Ba 的晶格常数分别为 4.13、4.54、4.82 和 5.17 Å。电子结构计算表明,离子键具有宽带隙,并随着 X 的增大而减小。机械稳定性是满足博恩稳定性标准的关键,而普氏标准则表明这些材料具有韧性和硬度。此外,还阐述了有关导电性和导热性、塞贝克系数和功率因数的热电特性。优点系数强调了这些材料对热电设备的适用性。重力比表明这些材料具有储氢能力,可用于各种运输和电力应用。
Study of alkaline metals hydrides RbXH3 (X = Mg/Ca/Sr/Ba) for green energy and hydrogen storage applications
The potential of hydrogen as an energy source has positioned hydrogen storage as a prominent research domain in the current era. Innovative perovskite compounds have emerged as a focal point for investigating hydrogen storage applications. In this study, we have investigated the RbXH3 (X = Mg/Ca/Sr/Ba) perovskite hydrides by density functional theory (DFT). Our exploration encompasses the analysis of electronic structures, mechanical stability, elastic properties, and optical and thermoelectric response. The cubic crystal structures of RbXH3 are revealed, with lattice constants of 4.13, 4.54, 4.82, and 5.17 Å for X = Mg, Ca, Sr, and Ba, respectively. Electronic structure calculations indicate ionic bonding with a wide bandgap reduced with increasing size of X. Mechanical stability, essential for meeting the Born stability criterion, is scrutinized, whereas Pugh criteria suggest a ductile and hard nature for these materials. Thermoelectric characteristics regarding electrical and thermal conductivity, Seebeck coefficient, and power factors are elaborated. The figure of merit emphasizes their suitability for thermoelectric devices. The Gravimetric ratios indicate the hydrogen storage capability, potentially contributing to various transportation and power applications.
期刊介绍:
The objective of the International Journal of Hydrogen Energy is to facilitate the exchange of new ideas, technological advancements, and research findings in the field of Hydrogen Energy among scientists and engineers worldwide. This journal showcases original research, both analytical and experimental, covering various aspects of Hydrogen Energy. These include production, storage, transmission, utilization, enabling technologies, environmental impact, economic considerations, and global perspectives on hydrogen and its carriers such as NH3, CH4, alcohols, etc.
The utilization aspect encompasses various methods such as thermochemical (combustion), photochemical, electrochemical (fuel cells), and nuclear conversion of hydrogen, hydrogen isotopes, and hydrogen carriers into thermal, mechanical, and electrical energies. The applications of these energies can be found in transportation (including aerospace), industrial, commercial, and residential sectors.