{"title":"RbXH3 (X = Si, Ge, Sn)钙钛矿氢化物的稳定性、电子、机械、光学、热力学和储氢性能的理论DFT见解","authors":"M. Archi , O. Bajjou , k. Rahmani , B. Elhadadi","doi":"10.1016/j.materresbull.2025.113434","DOIUrl":null,"url":null,"abstract":"<div><div>Hydrogen is a promising alternative to fossil fuels, but its storage remains a challenge. This study investigates the stability and properties of RbXH<sub>3</sub> (X = Si, Ge, Sn) perovskites for hydrogen storage using density functional theory. Geometry optimization and X-ray diffraction confirm the cubic phase, with lattice constants ranging from 3.99 Å to 4.4 Å. Formation energies indicate these materials are synthesizable and thermodynamically stable. Elastic constants and phonon dispersion show mechanical and dynamic stability, while band structure analysis confirms metallic behavior, which supports efficient charge transfer, a property that can facilitate hydrogen diffusion and storage. Additionally, these materials exhibit excellent mechanical properties such as stiffness, high thermal conductivity, and high melting points. Although their gravimetric hydrogen storage capacities (1.46–2.59 wt%) fall short of DOE (The US Department of Energy) targets, the stability, fast kinetics, and mechanical robustness make them promising for niche hydrogen storage applications, such as small-to-medium storage systems.</div></div>","PeriodicalId":18265,"journal":{"name":"Materials Research Bulletin","volume":"188 ","pages":"Article 113434"},"PeriodicalIF":5.3000,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Theoretical DFT insights into the stability, electronic, mechanical, optical, thermodynamic, and hydrogen storage properties of RbXH3 (X = Si, Ge, Sn) Perovskite Hydrides\",\"authors\":\"M. Archi , O. Bajjou , k. Rahmani , B. Elhadadi\",\"doi\":\"10.1016/j.materresbull.2025.113434\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>Hydrogen is a promising alternative to fossil fuels, but its storage remains a challenge. This study investigates the stability and properties of RbXH<sub>3</sub> (X = Si, Ge, Sn) perovskites for hydrogen storage using density functional theory. Geometry optimization and X-ray diffraction confirm the cubic phase, with lattice constants ranging from 3.99 Å to 4.4 Å. Formation energies indicate these materials are synthesizable and thermodynamically stable. Elastic constants and phonon dispersion show mechanical and dynamic stability, while band structure analysis confirms metallic behavior, which supports efficient charge transfer, a property that can facilitate hydrogen diffusion and storage. Additionally, these materials exhibit excellent mechanical properties such as stiffness, high thermal conductivity, and high melting points. Although their gravimetric hydrogen storage capacities (1.46–2.59 wt%) fall short of DOE (The US Department of Energy) targets, the stability, fast kinetics, and mechanical robustness make them promising for niche hydrogen storage applications, such as small-to-medium storage systems.</div></div>\",\"PeriodicalId\":18265,\"journal\":{\"name\":\"Materials Research Bulletin\",\"volume\":\"188 \",\"pages\":\"Article 113434\"},\"PeriodicalIF\":5.3000,\"publicationDate\":\"2025-03-17\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Materials Research Bulletin\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0025540825001424\",\"RegionNum\":3,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Materials Research Bulletin","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0025540825001424","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
Theoretical DFT insights into the stability, electronic, mechanical, optical, thermodynamic, and hydrogen storage properties of RbXH3 (X = Si, Ge, Sn) Perovskite Hydrides
Hydrogen is a promising alternative to fossil fuels, but its storage remains a challenge. This study investigates the stability and properties of RbXH3 (X = Si, Ge, Sn) perovskites for hydrogen storage using density functional theory. Geometry optimization and X-ray diffraction confirm the cubic phase, with lattice constants ranging from 3.99 Å to 4.4 Å. Formation energies indicate these materials are synthesizable and thermodynamically stable. Elastic constants and phonon dispersion show mechanical and dynamic stability, while band structure analysis confirms metallic behavior, which supports efficient charge transfer, a property that can facilitate hydrogen diffusion and storage. Additionally, these materials exhibit excellent mechanical properties such as stiffness, high thermal conductivity, and high melting points. Although their gravimetric hydrogen storage capacities (1.46–2.59 wt%) fall short of DOE (The US Department of Energy) targets, the stability, fast kinetics, and mechanical robustness make them promising for niche hydrogen storage applications, such as small-to-medium storage systems.
期刊介绍:
Materials Research Bulletin is an international journal reporting high-impact research on processing-structure-property relationships in functional materials and nanomaterials with interesting electronic, magnetic, optical, thermal, mechanical or catalytic properties. Papers purely on thermodynamics or theoretical calculations (e.g., density functional theory) do not fall within the scope of the journal unless they also demonstrate a clear link to physical properties. Topics covered include functional materials (e.g., dielectrics, pyroelectrics, piezoelectrics, ferroelectrics, relaxors, thermoelectrics, etc.); electrochemistry and solid-state ionics (e.g., photovoltaics, batteries, sensors, and fuel cells); nanomaterials, graphene, and nanocomposites; luminescence and photocatalysis; crystal-structure and defect-structure analysis; novel electronics; non-crystalline solids; flexible electronics; protein-material interactions; and polymeric ion-exchange membranes.