Comprehensive DFT analysis of structural, optoelectronic, elastic and thermophysical properties of calcium-based hydrides for hydrogen storage and energy applications

IF 2.4 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Polyhedron Pub Date : 2025-04-28 DOI:10.1016/j.poly.2025.117572

Muhammad Irfan , Fatma A. Ibrahim , Mohamed S. Hamdy , Shams A.M. Issa , Emad M. Ahmed , H.M.H. Zakaly

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引用次数: 0

Abstract

Due to the energy crisis and the detrimental impact of traditional energy sources, hydrogen has emerged as a promising energy solution in terms of its hydrogen storage capabilities. The crucial factors for improving hydrogen storage efficiency are the high gravimetric and volumetric density and the low thermodynamic stability of MgH₄Se₄O₁₆, which has demonstrated potential in hydrogen storage applications due to its hydrogen volume density of 165 kg m⁻³. According to our calculations, Ca doping enhances the MgH₄Se₄O₁₆ band gap (E_g) 1.0 eV to 1.74 eV, allowing for fine-tuning optoelectronic properties of material possible uses in the semiconducting industry. Elastic properties and formation energy were computed to reflect the stability of the materials. The calculated modulus ratio concludes that the compounds under investigation exhibited ductility. The compounds showed relatively high power factors of around 6.0 × 10¹⁰ W/K² ms and 7.5 × 10¹⁰ W/K² ms, respectively, indicating their potential for use in thermoelectric devices. The specific heat capacity, thermal expansion coefficient, Gruneisen parameter, and Debye temperature of MgH₄Se₄O₁₆ and MgH₄Se₄O₁₆: Ca were analyzed. These properties provide insights into their thermal stability, lattice dynamics, and potential for optoelectronic device applications. These compounds have potential as photovoltaic and thermoelectric materials due to their high PF and robust absorption patterns.

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钙基氢化物的结构、光电、弹性和热物理性质的综合DFT分析，用于储氢和能源应用

由于能源危机和传统能源的不利影响，氢已成为一个有前途的能源解决方案，就其储氢能力而言。提高储氢效率的关键因素是MgH4Se4O16的高重量和体积密度以及低热力学稳定性，由于其氢体积密度为165 kg m−3，因此在储氢应用中具有潜力。根据我们的计算，Ca掺杂将MgH4Se4O16的带隙（Eg）从1.0 eV提高到1.74 eV，从而可以微调半导体工业中可能使用的材料的光电特性。计算了材料的弹性性能和地层能，以反映材料的稳定性。计算出的模量比表明，所研究的化合物具有延性。化合物的功率因数分别约为6.0 × 1010 W/K2 ms和7.5 × 1010 W/K2 ms，表明其在热电器件中的应用潜力。分析了MgH4Se4O16和MgH4Se4O16: Ca的比热容、热膨胀系数、Gruneisen参数和Debye温度。这些特性为它们的热稳定性、晶格动力学和光电器件应用潜力提供了见解。这些化合物由于其高PF和强大的吸收模式而具有作为光伏和热电材料的潜力。

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来源期刊

Polyhedron 化学-晶体学

CiteScore

4.90

自引率

7.70%

发文量

515

审稿时长

2 months

期刊介绍： Polyhedron publishes original, fundamental, experimental and theoretical work of the highest quality in all the major areas of inorganic chemistry. This includes synthetic chemistry, coordination chemistry, organometallic chemistry, bioinorganic chemistry, and solid-state and materials chemistry. Papers should be significant pieces of work, and all new compounds must be appropriately characterized. The inclusion of single-crystal X-ray structural data is strongly encouraged, but papers reporting only the X-ray structure determination of a single compound will usually not be considered. Papers on solid-state or materials chemistry will be expected to have a significant molecular chemistry component (such as the synthesis and characterization of the molecular precursors and/or a systematic study of the use of different precursors or reaction conditions) or demonstrate a cutting-edge application (for example inorganic materials for energy applications). Papers dealing only with stability constants are not considered.