Muhammad Usman, An Wu, Nazia Bibi, Sara Rehman, Muhammad Awais Rehman, Shakeel Ahmad, Hafeez Ur Rehman, Muhammad Umair Ashraf, Zia ur Rehman, Mohammad Altaf
{"title":"Hydrogen storage application of Zn-based hydride-perovskites: a computational insight","authors":"Muhammad Usman, An Wu, Nazia Bibi, Sara Rehman, Muhammad Awais Rehman, Shakeel Ahmad, Hafeez Ur Rehman, Muhammad Umair Ashraf, Zia ur Rehman, Mohammad Altaf","doi":"10.1007/s11082-024-07399-z","DOIUrl":null,"url":null,"abstract":"<p>Our investigation focused on an in-depth examination of the physical properties of KZnH<sub>3</sub> and NaZnH<sub>3</sub>, with lattice parameters of 4.04 and 3.72 Å, respectively. Both compounds exist stably in a cubic structure and exhibit metallic behavior with no band gap. At the Fermi level, the total and partial densities of states exhibit a significant conductivity, confirming the metallic behavior. These materials have brittle and anisotropic properties. Because of their greater bulk modulus, average shear modulus, and Young’s modulus, NaZnH<sub>3</sub> appears harder compared to KZnH<sub>3</sub>. Optical properties indicate significant absorption and optical conductivity in the energy spectrum of 6–9 eV. NaZnH<sub>3</sub> has a greater static refractive index and reflectivity as compared to KZnH<sub>3</sub>. The research on hydrogen storage suggests that both of these materials can store hydrogen, however, NaZnH<sub>3</sub> is a more promising candidate due to its higher hydrogen storage capability.</p>","PeriodicalId":720,"journal":{"name":"Optical and Quantum Electronics","volume":null,"pages":null},"PeriodicalIF":3.3000,"publicationDate":"2024-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Optical and Quantum Electronics","FirstCategoryId":"5","ListUrlMain":"https://doi.org/10.1007/s11082-024-07399-z","RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"ENGINEERING, ELECTRICAL & ELECTRONIC","Score":null,"Total":0}
引用次数: 0
Abstract
Our investigation focused on an in-depth examination of the physical properties of KZnH3 and NaZnH3, with lattice parameters of 4.04 and 3.72 Å, respectively. Both compounds exist stably in a cubic structure and exhibit metallic behavior with no band gap. At the Fermi level, the total and partial densities of states exhibit a significant conductivity, confirming the metallic behavior. These materials have brittle and anisotropic properties. Because of their greater bulk modulus, average shear modulus, and Young’s modulus, NaZnH3 appears harder compared to KZnH3. Optical properties indicate significant absorption and optical conductivity in the energy spectrum of 6–9 eV. NaZnH3 has a greater static refractive index and reflectivity as compared to KZnH3. The research on hydrogen storage suggests that both of these materials can store hydrogen, however, NaZnH3 is a more promising candidate due to its higher hydrogen storage capability.
期刊介绍:
Optical and Quantum Electronics provides an international forum for the publication of original research papers, tutorial reviews and letters in such fields as optical physics, optical engineering and optoelectronics. Special issues are published on topics of current interest.
Optical and Quantum Electronics is published monthly. It is concerned with the technology and physics of optical systems, components and devices, i.e., with topics such as: optical fibres; semiconductor lasers and LEDs; light detection and imaging devices; nanophotonics; photonic integration and optoelectronic integrated circuits; silicon photonics; displays; optical communications from devices to systems; materials for photonics (e.g. semiconductors, glasses, graphene); the physics and simulation of optical devices and systems; nanotechnologies in photonics (including engineered nano-structures such as photonic crystals, sub-wavelength photonic structures, metamaterials, and plasmonics); advanced quantum and optoelectronic applications (e.g. quantum computing, memory and communications, quantum sensing and quantum dots); photonic sensors and bio-sensors; Terahertz phenomena; non-linear optics and ultrafast phenomena; green photonics.