A newly proposed perovskite MgDH3 (D= Ga, Nb, Zr, W) materials for optoelectronic and hydrogen storage applications: Computational insights

IF 4.9 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids Pub Date : 2025-09-20 DOI:10.1016/j.jpcs.2025.113226

Abhinav Kumar , Lilia El Amraoui , Kais Ouni

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Abstract

The potential of perovskite hydride substances in hydrogen (H₂) storage is a major issue in producing energy, which has drawn a lot of research. The physical and hydrogen (H₂) storage properties of MgDH₃ (D = Ga, Nb, Zr, W) hydrides are considered in this work using density functional theory (DFT). Based on the results, the cubic nature of MgDH₃ (3.789, 3.728, 3.864, 3.573) Å optimal lattice parameters are found with space group (Pm-3m). The estimation of cohesive energy (C_E) and formation energy (H_f) confirms the compound's thermal stability. The computed electronic properties disclose the hydride's metallic condition under research. The Born requirements demonstrated the anisotropic, ductile, brittle (MgWH₃), and mechanically stable hydrides for the elastic constant (C_ij). The MgGaH₃, MgNbH₃, MgZrH₃, and MgWH₃ hydrides are found to have an estimated gravimetric hydrogen (GH) storage capacity of 3.115, 2.515, 2.551, and 1.431 wt percent, correspondingly. Calculations are also made for thermodynamic parameters such as minimum thermal conductivity k_min (K), acoustic velocities (m/s), melting temperature (T_m), and Debye temperature. It appears from the electronic as well as thermodynamic characteristics that MgDH₃ hydrides conduct both thermal and electrical energy. Calculated findings depict that MgDH₃ perovskite hydride substances are potential candidates for future technological device applications.

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一种新提出的钙钛矿MgDH3 （D= Ga, Nb, Zr， W）材料用于光电和储氢应用：计算见解

钙钛矿氢化物在储氢中的潜力是能源生产中的一个重要问题，已经引起了大量的研究。本文利用密度泛函理论（DFT）研究了MgDH3 （D = Ga, Nb, Zr， W）氢化物的物理性能和储氢性能。在此基础上，找到了MgDH3 （3.789, 3.728, 3.864, 3.573） Å在空间群（Pm-3m）下的最优晶格参数。黏结能（CE）和生成能（Hf）的估算证实了化合物的热稳定性。计算得到的电子性质揭示了所研究的氢化物的金属状态。Born要求证明了各向异性、韧性、脆性（MgWH3）和弹性常数（Cij）的机械稳定的氢化物。MgGaH3、MgNbH3、MgZrH3和MgWH3氢化物的重量氢（GH）存储容量分别为3.115、2.515、2.551和1.431%。还计算了热力学参数，如最小导热系数kmin (K)，声速（m/s），熔化温度（Tm）和德拜温度。从电子学和热力学特性来看，MgDH3氢化物既能传导热能，也能传导电能。计算结果表明，MgDH3钙钛矿氢化物是未来技术设备应用的潜在候选物质。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Physics and Chemistry of Solids 工程技术-化学综合

CiteScore

7.80

自引率

2.50%

发文量

605

审稿时长

40 days

期刊介绍： The Journal of Physics and Chemistry of Solids is a well-established international medium for publication of archival research in condensed matter and materials sciences. Areas of interest broadly include experimental and theoretical research on electronic, magnetic, spectroscopic and structural properties as well as the statistical mechanics and thermodynamics of materials. The focus is on gaining physical and chemical insight into the properties and potential applications of condensed matter systems. Within the broad scope of the journal, beyond regular contributions, the editors have identified submissions in the following areas of physics and chemistry of solids to be of special current interest to the journal: Low-dimensional systems Exotic states of quantum electron matter including topological phases Energy conversion and storage Interfaces, nanoparticles and catalysts.