揭示 XInH3(X = Rb 和 Cs)的潜力:固态储氢应用的 DFT 研究

IF 2 3区 化学 Q4 CHEMISTRY, PHYSICAL Chemical Physics Pub Date : 2024-09-05 DOI:10.1016/j.chemphys.2024.112441
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引用次数: 0

摘要

高效的储氢材料对于推进可持续能源解决方案至关重要。本研究采用密度泛函理论(DFT)研究了作为固态储氢材料的 XInH3(X = Rb 和 Cs)的储氢能力。RbInH3 和 CsInH3 的晶体结构均属于空间群 pm3m,晶格参数分别为 4.35 Å 和 4.44 Å。RbInH3 和 CsInH3 的形成焓分别为-4.29 eV/原子和-6.41 eV/原子,表明它们具有良好的热力学稳定性。RbInH3 和 CsInH3 的重力储氢能力分别为 1.45 % 和 1.18 %。对电子结构的研究表明,它们具有金属特性,其特点是价带和导带重叠。RbInH3 和 CsInH3 的光学特性表明它们在紫外线(UV)区域有大量吸收,RbInH3 的峰值为 20.25 电子伏特(eV),CsInH3 为 16.92 电子伏特。机械特性显示了各向异性行为,并暗示了脆性特征。评估还包括热力学性质,如德拜温度和熔化温度。这些研究结果表明,RbInH3 和 CsInH3 具有良好的结构稳定性和易合成性,可以集成到当前的储氢技术中,为进一步优化以提高其实际应用性提供了途径。
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Unveiling the potential of XInH3 (X = Rb and Cs): A DFT study for solid state hydrogen storage applications

Efficient hydrogen storage materials are essential for the advancement of sustainable energy solutions. This work employs density functional theory (DFT) to examine the capacity of XInH3 (X = Rb and Cs) as materials for storing hydrogen in solid-state. The crystal structures of RbInH3 and CsInH3, which both belong to the space group pm3m, with lattice parameters of 4.35 Å and 4.44 Å, respectively. The formation enthalpies of RbInH3 and CsInH3 are −4.29 eV/atom and −6.41 eV/atom, respectively, suggesting that they possess favorable thermodynamic stability. The gravimetric hydrogen storage capacities of RbInH3 and CsInH3 are 1.45 % and 1.18 % respectively. An examination of the electronic structure indicates the presence of metallic properties, characterized by the overlapping of the valence and conduction bands. The optical characteristics of RbInH3 and CsInH3 demonstrate substantial absorption in the ultraviolet (UV) region, with RbInH3 having a peak at 20.25 electron volts (eV) and CsInH3 at 16.92 eV. The mechanical properties demonstrate anisotropic behavior and imply brittle features. The evaluation also includes thermodynamic properties such as the Debye temperature and melting temperatures. These findings suggest that RbInH3 and CsInH3, with their favorable structural stability and ease of synthesis, could be integrated into current hydrogen storage technologies, offering a pathway for further optimization to enhance their practical applicability.

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来源期刊
Chemical Physics
Chemical Physics 化学-物理:原子、分子和化学物理
CiteScore
4.60
自引率
4.30%
发文量
278
审稿时长
39 days
期刊介绍: Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.
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