The DFT study of the structural, hydrogen, electronic, mechanical, thermal, and optical properties of KXH3 (X = Ca, Sc, Ti, & Ni) perovskites for H2 storage applications

IF 2.1 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Structural Chemistry Pub Date : 2024-07-26 DOI:10.1007/s11224-024-02362-w

Muhammad Awais Rehman, Jawaria Fatima, Zia Ur Rehman, Suliman Yousef Alomar, Muhammad Sohiab, Abu Hamad

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Abstract

In this study, we employ density functional theory to investigate KXH₃ (X = Ca, Sc, Ti, & Ni) hydride perovskites for H2 storage applications. Lattice parameters calculated using GGA-PBE are 4.482 Å, 4.154 Å, 3.974 Å, and 3.686 Å for KCaH₃, KScH₃, KTiH₃, and KNiH₃, respectively. Electronic structure analysis shows KScH₃, KTiH₃, and KNiH₃ are metallic, while KCaH₃ is a semiconductor. Strong bonding and long bond lengths indicate high hydrogen storage potential. The materials exhibit thermodynamic and mechanical stability, suggesting feasibility for experimental synthesis. Gravimetric analysis reveals promising hydrogen storage capacities: 3.646 wt% (KCaH₃), 3.452 wt% (KScH₃), 3.346 wt% (KTiH₃), and 3.005 wt% (KNiH₃). Calculated hydrogen desorption temperatures range from 442.40 K to 614.82 K, indicating suitability for practical hydrogen storage applications. These findings highlight the potential of KXH₃ (X = Ca, Sc, Ti, & Ni) perovskites as effective hydrogen storage materials.

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用于 H2 储存的 KXH3（X = Ca、Sc、Ti 和 Ni）包晶的结构、氢、电子、机械、热和光学特性的 DFT 研究

在本研究中，我们采用密度泛函理论研究了用于 H2 储存的 KXH3（X = Ca、Sc、Ti、& Ni）氢化物包晶。使用 GGA-PBE 计算出的 KCaH3、KScH3、KTiH3 和 KNiH3 的晶格参数分别为 4.482 Å、4.154 Å、3.974 Å 和 3.686 Å。电子结构分析表明，KScH3、KTiH3 和 KNiH3 是金属，而 KCaH3 是半导体。强键和长键长度表明这些材料具有很高的储氢潜力。这些材料表现出热力学和机械稳定性，表明实验合成是可行的。重力分析表明这种材料具有良好的储氢能力：3.646 wt%（KCaH3）、3.452 wt%（KScH3）、3.346 wt%（KTiH3）和 3.005 wt%（KNiH3）。计算得出的氢气解吸温度范围为 442.40 K 至 614.82 K，这表明它们适合实际的氢气储存应用。这些发现凸显了 KXH3（X = Ca、Sc、Ti、& Ni）包晶作为有效储氢材料的潜力。

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来源期刊

Structural Chemistry 化学-化学综合

CiteScore

3.80

自引率

11.80%

发文量

227

审稿时长

3.7 months

期刊介绍： Structural Chemistry is an international forum for the publication of peer-reviewed original research papers that cover the condensed and gaseous states of matter and involve numerous techniques for the determination of structure and energetics, their results, and the conclusions derived from these studies. The journal overcomes the unnatural separation in the current literature among the areas of structure determination, energetics, and applications, as well as builds a bridge to other chemical disciplines. Ist comprehensive coverage encompasses broad discussion of results, observation of relationships among various properties, and the description and application of structure and energy information in all domains of chemistry. We welcome the broadest range of accounts of research in structural chemistry involving the discussion of methodologies and structures,experimental, theoretical, and computational, and their combinations. We encourage discussions of structural information collected for their chemicaland biological significance.

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