Sc 对 Mg2Ni 储氢性能的影响：第一原理研究

IF 0.6 4区材料科学 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materiali in tehnologije Pub Date : 2024-02-06 DOI:10.17222/mit.2023.980

Guosong Zhu, Xiaoming Du, Fu Li

{"title":"Sc 对 Mg2Ni 储氢性能的影响：第一原理研究","authors":"Guosong Zhu, Xiaoming Du, Fu Li","doi":"10.17222/mit.2023.980","DOIUrl":null,"url":null,"abstract":"The effect of metal scandium (Sc) on the hydrogen-storage properties of the magnesium-nickel (Mg2Ni) alloy has been explored using the ultrasoft pseudopotential approach, rooted in the principles of Density Functional Theory (DFT). The binding energy, lattice constant, enthalpy of formation, standard enthalpy of reaction, charge density, density of states and bond order for the Mg2-xScxNi (x = 0, 0.25, 0.5, 1) alloys and their hydrides were calculated. Furthermore, the analysis of the atomic bonding and the structural stability of Mg2-xScxNi and hydrides were also facilitated. The results show that the preference site of the Sc atom in Mg2-xScxNi (x = 0, 0.25, 0.5, 1) alloys is Mg (6i) under the condition of a Sc doping concentration of 0.25. This causes a decrease in the stability of the Mg1.75Sc0.25Ni alloy. Moreover, the addition of Sc to Mg2-xScxNiH4 weakens the interaction of H-Ni and H-Mg, thereby facilitating the hydrogen-release reaction and effectively enhancing the hydrogen-release capability of Mg2-xScxNiH4.","PeriodicalId":18258,"journal":{"name":"Materiali in tehnologije","volume":null,"pages":null},"PeriodicalIF":0.6000,"publicationDate":"2024-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"EFFECT OF Sc ON THE HYDROGEN-STORAGE PERFORMANCE OF Mg2Ni: A FIRST-PRINCIPLES STUDY\",\"authors\":\"Guosong Zhu, Xiaoming Du, Fu Li\",\"doi\":\"10.17222/mit.2023.980\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The effect of metal scandium (Sc) on the hydrogen-storage properties of the magnesium-nickel (Mg2Ni) alloy has been explored using the ultrasoft pseudopotential approach, rooted in the principles of Density Functional Theory (DFT). The binding energy, lattice constant, enthalpy of formation, standard enthalpy of reaction, charge density, density of states and bond order for the Mg2-xScxNi (x = 0, 0.25, 0.5, 1) alloys and their hydrides were calculated. Furthermore, the analysis of the atomic bonding and the structural stability of Mg2-xScxNi and hydrides were also facilitated. The results show that the preference site of the Sc atom in Mg2-xScxNi (x = 0, 0.25, 0.5, 1) alloys is Mg (6i) under the condition of a Sc doping concentration of 0.25. This causes a decrease in the stability of the Mg1.75Sc0.25Ni alloy. Moreover, the addition of Sc to Mg2-xScxNiH4 weakens the interaction of H-Ni and H-Mg, thereby facilitating the hydrogen-release reaction and effectively enhancing the hydrogen-release capability of Mg2-xScxNiH4.\",\"PeriodicalId\":18258,\"journal\":{\"name\":\"Materiali in tehnologije\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.6000,\"publicationDate\":\"2024-02-06\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Materiali in tehnologije\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://doi.org/10.17222/mit.2023.980\",\"RegionNum\":4,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Materiali in tehnologije","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.17222/mit.2023.980","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}

引用次数: 0

摘要

根据密度泛函理论（DFT）原理，采用超软伪势方法探讨了金属钪（Sc）对镁镍合金（Mg2Ni）储氢特性的影响。计算了 Mg2-xScxNi（x = 0、0.25、0.5、1）合金及其氢化物的结合能、晶格常数、形成焓、标准反应焓、电荷密度、状态密度和键序。此外，还有助于分析 Mg2-xScxNi 及其氢化物的原子键和结构稳定性。结果表明，在 Sc 掺杂浓度为 0.25 的条件下，Mg2-xScxNi（x = 0、0.25、0.5、1）合金中 Sc 原子的偏好位点是 Mg (6i)。这导致 Mg1.75Sc0.25Ni 合金的稳定性下降。此外，在 Mg2-xScxNiH4 中加入 Sc 会减弱 H-Ni 和 H-Mg 的相互作用，从而促进释氢反应，有效提高 Mg2-xScxNiH4 的释氢能力。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

查看原文本刊更多论文

EFFECT OF Sc ON THE HYDROGEN-STORAGE PERFORMANCE OF Mg2Ni: A FIRST-PRINCIPLES STUDY

The effect of metal scandium (Sc) on the hydrogen-storage properties of the magnesium-nickel (Mg2Ni) alloy has been explored using the ultrasoft pseudopotential approach, rooted in the principles of Density Functional Theory (DFT). The binding energy, lattice constant, enthalpy of formation, standard enthalpy of reaction, charge density, density of states and bond order for the Mg2-xScxNi (x = 0, 0.25, 0.5, 1) alloys and their hydrides were calculated. Furthermore, the analysis of the atomic bonding and the structural stability of Mg2-xScxNi and hydrides were also facilitated. The results show that the preference site of the Sc atom in Mg2-xScxNi (x = 0, 0.25, 0.5, 1) alloys is Mg (6i) under the condition of a Sc doping concentration of 0.25. This causes a decrease in the stability of the Mg1.75Sc0.25Ni alloy. Moreover, the addition of Sc to Mg2-xScxNiH4 weakens the interaction of H-Ni and H-Mg, thereby facilitating the hydrogen-release reaction and effectively enhancing the hydrogen-release capability of Mg2-xScxNiH4.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

来源期刊

Materiali in tehnologije 工程技术-材料科学：综合

CiteScore

1.30

自引率

0.00%

发文量

审稿时长

4-8 weeks

期刊介绍： The journal MATERIALI IN TEHNOLOGIJE/MATERIALS AND TECHNOLOGY is a scientific journal, devoted to original papers and review scientific papers concerned with the areas of fundamental and applied science and technology. Topics of particular interest include metallic materials, inorganic materials, polymers, vacuum technique and lately nanomaterials.