Tufail Danial, Ahmed Umair, Haleem Mazhar, Amin Bin, Shafiq Muhammad
Department of Physics, Abbottabad University of Science & Technology Abbottabad 22020 Pakistan
RSC Adv. 2025 Jan 2;15(1):337-347. doi: 10.1039/d4ra05327c.
The potential application of materials referred to as perovskite hydrides in hydrogen storage - a crucial element of renewable energy systems - has sparked a great deal of interest. We use density functional theory (DFT) to investigate the structural, formation energy, hydrogen storage, electronics, thermoelectric and elastic properties of NaXH (X = Be, Mg, Ca, and Sr) hydrides. The band gap is calculated using WC-GGA and WC-GGA+mBJ potentials. WC-GGA+mBJ potentials show improvement in band gap values. The thermoelectric properties of these compound are studied using post-DFT Boltzmann's techniques. The elastic constants and mechanical properties of the hydrides, such as their Shear modulus, Young's modulus, Pugh ratio, Poisson ratios, anisotropic index and micro-hardness, are also calculated. Our findings show that all materials are mechanically stable and satisfy the Born criteria. The higher gravimetric ratios of all materials are good enough for storing hydrogen and can be used for advanced future applications. Furthermore, NaSrH is the perfect candidate for thermoelectric applications due to its higher power factor and figures of merit (≈ 1).
被称为钙钛矿氢化物的材料在储氢方面的潜在应用——可再生能源系统的关键要素——引发了极大的兴趣。我们使用密度泛函理论（DFT）来研究NaXH（X = Be、Mg、Ca和Sr）氢化物的结构、形成能、储氢、电子、热电和弹性性质。使用WC-GGA和WC-GGA+mBJ势计算带隙。WC-GGA+mBJ势在带隙值方面表现出改善。使用后DFT玻尔兹曼技术研究这些化合物的热电性质。还计算了氢化物的弹性常数和力学性质，如它们的剪切模量、杨氏模量、普格比、泊松比、各向异性指数和显微硬度。我们的研究结果表明，所有材料在力学上都是稳定的，并且满足玻恩准则。所有材料较高的重量比对于储氢来说足够好，可用于未来的先进应用。此外，NaSrH因其较高的功率因数和优值（≈1）而成为热电应用的理想候选材料。
