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An extensive study of structural, electronic, elastic, mechanical and optical properties of XCdH3 (X=K, Rb) for hydrogen storage applications: First-principles approach.

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Title: An extensive study of structural, electronic, elastic, mechanical and optical properties of XCdH3 (X=K, Rb) for hydrogen storage applications: First-principles approach.
Authors: Ghani, Muhammad Usman1 (AUTHOR) usmanghani88411@gmail.com, Sagir, Muhammad2 (AUTHOR), Tahir, Muhammad Bilal1 (AUTHOR), Ullah, Sami3 (AUTHOR), Assiri, Mohammed Ali3 (AUTHOR)
Source: International Journal of Hydrogen Energy. Feb2024, Vol. 55, p1265-1272. 8p.
Subjects: Hydrogen storage, Rubidium, Scientific literature, Alkali metals, Optical properties, Poisson's ratio, Modulus of rigidity
Abstract: The energy crisis can be met by switching to renewable energy sources. The present study explores the physical and hydrogen storage capacity of XCdH 3 (X = K, Rb) by first-principles study. According to the phonon spectrum and formation, energy materials are dynamically stable. The electronic profile revealed that the concerned compounds are half-metallic. Furthermore, the electronic band gap is evaluated in terms of the total and partial density of states. In terms of hypothetical dielectric function optical properties are discussed and in the energy range of 0–40 eV. In optical properties, the highest reflectivity and absorption are observed in KCdH 3. Mechanically, KCdH 3 shows brittle properties and RbCdH 3 has ductile properties. Lattice constant, elastic coefficient, Poisson ratio anisotropy, Young, and shear modulus, are calculated. The gravimetric hydrogen storage is found 5.55 %, and 4.32 % wt% of KCdH 3 and RbCdH 3 , respectively. KCdH 3 qualified as the best substance for storing hydrogen due to the greater gravimetric ratio. All the above parameters are calculated the first time. Evaluation of concerned material provides a roadmap and significant contribution to scientific literature for future prospective. • Doping of potassium and rubidium XCdH 3 (X = K, Rb) to improve the efficiency of hydrogen storage. • Effect of alkali metals enhance the visible-light absorption of XCdH 3 (X = K, Rb). • The low recombination rate and charge carrier transportation supported to improve the efficiency of hydrogen capacity. • Novelty base materials are dynamically stable and synthesizable. [ABSTRACT FROM AUTHOR]
Copyright of International Journal of Hydrogen Energy is the property of Pergamon Press - An Imprint of Elsevier Science and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
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Header DbId: egs
DbLabel: Engineering Source
An: 175165663
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
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Items – Name: Title
  Label: Title
  Group: Ti
  Data: An extensive study of structural, electronic, elastic, mechanical and optical properties of XCdH3 (X=K, Rb) for hydrogen storage applications: First-principles approach.
– Name: Author
  Label: Authors
  Group: Au
  Data: <searchLink fieldCode="AR" term="%22Ghani%2C+Muhammad+Usman%22">Ghani, Muhammad Usman</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> usmanghani88411@gmail.com</i><br /><searchLink fieldCode="AR" term="%22Sagir%2C+Muhammad%22">Sagir, Muhammad</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Tahir%2C+Muhammad+Bilal%22">Tahir, Muhammad Bilal</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Ullah%2C+Sami%22">Ullah, Sami</searchLink><relatesTo>3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Assiri%2C+Mohammed+Ali%22">Assiri, Mohammed Ali</searchLink><relatesTo>3</relatesTo> (AUTHOR)
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  Data: <searchLink fieldCode="JN" term="%22International+Journal+of+Hydrogen+Energy%22">International Journal of Hydrogen Energy</searchLink>. Feb2024, Vol. 55, p1265-1272. 8p.
– Name: Subject
  Label: Subjects
  Group: Su
  Data: <searchLink fieldCode="DE" term="%22Hydrogen+storage%22">Hydrogen storage</searchLink><br /><searchLink fieldCode="DE" term="%22Rubidium%22">Rubidium</searchLink><br /><searchLink fieldCode="DE" term="%22Scientific+literature%22">Scientific literature</searchLink><br /><searchLink fieldCode="DE" term="%22Alkali+metals%22">Alkali metals</searchLink><br /><searchLink fieldCode="DE" term="%22Optical+properties%22">Optical properties</searchLink><br /><searchLink fieldCode="DE" term="%22Poisson's+ratio%22">Poisson's ratio</searchLink><br /><searchLink fieldCode="DE" term="%22Modulus+of+rigidity%22">Modulus of rigidity</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: The energy crisis can be met by switching to renewable energy sources. The present study explores the physical and hydrogen storage capacity of XCdH 3 (X = K, Rb) by first-principles study. According to the phonon spectrum and formation, energy materials are dynamically stable. The electronic profile revealed that the concerned compounds are half-metallic. Furthermore, the electronic band gap is evaluated in terms of the total and partial density of states. In terms of hypothetical dielectric function optical properties are discussed and in the energy range of 0–40 eV. In optical properties, the highest reflectivity and absorption are observed in KCdH 3. Mechanically, KCdH 3 shows brittle properties and RbCdH 3 has ductile properties. Lattice constant, elastic coefficient, Poisson ratio anisotropy, Young, and shear modulus, are calculated. The gravimetric hydrogen storage is found 5.55 %, and 4.32 % wt% of KCdH 3 and RbCdH 3 , respectively. KCdH 3 qualified as the best substance for storing hydrogen due to the greater gravimetric ratio. All the above parameters are calculated the first time. Evaluation of concerned material provides a roadmap and significant contribution to scientific literature for future prospective. • Doping of potassium and rubidium XCdH 3 (X = K, Rb) to improve the efficiency of hydrogen storage. • Effect of alkali metals enhance the visible-light absorption of XCdH 3 (X = K, Rb). • The low recombination rate and charge carrier transportation supported to improve the efficiency of hydrogen capacity. • Novelty base materials are dynamically stable and synthesizable. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of International Journal of Hydrogen Energy is the property of Pergamon Press - An Imprint of Elsevier Science and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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RecordInfo BibRecord:
  BibEntity:
    Identifiers:
      – Type: doi
        Value: 10.1016/j.ijhydene.2023.11.199
    Languages:
      – Code: eng
        Text: English
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      Pagination:
        PageCount: 8
        StartPage: 1265
    Subjects:
      – SubjectFull: Hydrogen storage
        Type: general
      – SubjectFull: Rubidium
        Type: general
      – SubjectFull: Scientific literature
        Type: general
      – SubjectFull: Alkali metals
        Type: general
      – SubjectFull: Optical properties
        Type: general
      – SubjectFull: Poisson's ratio
        Type: general
      – SubjectFull: Modulus of rigidity
        Type: general
    Titles:
      – TitleFull: An extensive study of structural, electronic, elastic, mechanical and optical properties of XCdH3 (X=K, Rb) for hydrogen storage applications: First-principles approach.
        Type: main
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      – PersonEntity:
          Name:
            NameFull: Ghani, Muhammad Usman
      – PersonEntity:
          Name:
            NameFull: Sagir, Muhammad
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            NameFull: Tahir, Muhammad Bilal
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            NameFull: Ullah, Sami
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            NameFull: Assiri, Mohammed Ali
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            – D: 15
              M: 02
              Text: Feb2024
              Type: published
              Y: 2024
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              Value: 03603199
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              Value: 55
          Titles:
            – TitleFull: International Journal of Hydrogen Energy
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