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Enhanced dehydrogenation of LiBH4 with Ti or/and F additives: Insight from first-principles calculations.

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Title: Enhanced dehydrogenation of LiBH4 with Ti or/and F additives: Insight from first-principles calculations.
Authors: Huang, Yong1 (AUTHOR), Mo, Xiaohua2 (AUTHOR), Hu, Chunyan1 (AUTHOR), Ma, Yu1 (AUTHOR), Zuo, Xiaoli1 (AUTHOR), Zhou, Rui1 (AUTHOR), Jiang, Weiqing1 (AUTHOR) wqjiang@gxu.edu.cn
Source: International Journal of Hydrogen Energy. Jan2024:Part D, Vol. 50, p148-159. 12p.
Subjects: Dehydrogenation, Lithium borohydride, Density functional theory, Hydrogen as fuel, Hydrogen storage
Abstract: The present work gives the hydrogen dissociation energies and electronic structures of Li 8−x Ti x B 8 F y H 32−y (x, y = 0 or/and 1) compounds by first-principles density functional theory calculations, with the aim of providing new insights into the enhanced dehydrogenation of LiBH 4 with Ti or/and F additives. The results indicate that substituting more electronegative elements Ti for Li or/and F for H helps to destabilize LiBH 4 , resulting in decreased hydrogen dissociation energies for favorable H-desorption. This is particularly obvious for LiBH 4 sample with Ti + F co-substitution, and associated with the decrease of Li–B, Li–H and B–H bonding interactions, the formation of Ti–B, Ti–H and Li–F bonds, as well as the presence of metallic character. Our work suggests that combined metal cation and nonmetal anion co-doping could effectively modify the properties of LiBH 4 , which is useful for hydrogen storage applications. [Display omitted] • Li 8−x Ti x B 8 F y H 32−y compounds are introduced by Ti substitution for Li or/and F for H. • Synergistic effect of Ti + F co-doping on enhanced dehydrogenation of LiBH 4 is achieved. • LiBH 4 held by weaker Li–B/H and B–H interactions enjoys favorable H-desorption. • Formation of Ti–B/H and Li–F bonds in Li 8−x Ti x B 8 F y H 32−y bulk favors for H-desorption. [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: 174297659
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
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Items – Name: Title
  Label: Title
  Group: Ti
  Data: Enhanced dehydrogenation of LiBH4 with Ti or/and F additives: Insight from first-principles calculations.
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  Data: <searchLink fieldCode="AR" term="%22Huang%2C+Yong%22">Huang, Yong</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Mo%2C+Xiaohua%22">Mo, Xiaohua</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Hu%2C+Chunyan%22">Hu, Chunyan</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Ma%2C+Yu%22">Ma, Yu</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Zuo%2C+Xiaoli%22">Zuo, Xiaoli</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Zhou%2C+Rui%22">Zhou, Rui</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Jiang%2C+Weiqing%22">Jiang, Weiqing</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> wqjiang@gxu.edu.cn</i>
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  Data: <searchLink fieldCode="JN" term="%22International+Journal+of+Hydrogen+Energy%22">International Journal of Hydrogen Energy</searchLink>. Jan2024:Part D, Vol. 50, p148-159. 12p.
– Name: Subject
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  Data: <searchLink fieldCode="DE" term="%22Dehydrogenation%22">Dehydrogenation</searchLink><br /><searchLink fieldCode="DE" term="%22Lithium+borohydride%22">Lithium borohydride</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Hydrogen+as+fuel%22">Hydrogen as fuel</searchLink><br /><searchLink fieldCode="DE" term="%22Hydrogen+storage%22">Hydrogen storage</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: The present work gives the hydrogen dissociation energies and electronic structures of Li 8−x Ti x B 8 F y H 32−y (x, y = 0 or/and 1) compounds by first-principles density functional theory calculations, with the aim of providing new insights into the enhanced dehydrogenation of LiBH 4 with Ti or/and F additives. The results indicate that substituting more electronegative elements Ti for Li or/and F for H helps to destabilize LiBH 4 , resulting in decreased hydrogen dissociation energies for favorable H-desorption. This is particularly obvious for LiBH 4 sample with Ti + F co-substitution, and associated with the decrease of Li–B, Li–H and B–H bonding interactions, the formation of Ti–B, Ti–H and Li–F bonds, as well as the presence of metallic character. Our work suggests that combined metal cation and nonmetal anion co-doping could effectively modify the properties of LiBH 4 , which is useful for hydrogen storage applications. [Display omitted] • Li 8−x Ti x B 8 F y H 32−y compounds are introduced by Ti substitution for Li or/and F for H. • Synergistic effect of Ti + F co-doping on enhanced dehydrogenation of LiBH 4 is achieved. • LiBH 4 held by weaker Li–B/H and B–H interactions enjoys favorable H-desorption. • Formation of Ti–B/H and Li–F bonds in Li 8−x Ti x B 8 F y H 32−y bulk favors for H-desorption. [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.2023.06.295
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      – Code: eng
        Text: English
    PhysicalDescription:
      Pagination:
        PageCount: 12
        StartPage: 148
    Subjects:
      – SubjectFull: Dehydrogenation
        Type: general
      – SubjectFull: Lithium borohydride
        Type: general
      – SubjectFull: Density functional theory
        Type: general
      – SubjectFull: Hydrogen as fuel
        Type: general
      – SubjectFull: Hydrogen storage
        Type: general
    Titles:
      – TitleFull: Enhanced dehydrogenation of LiBH4 with Ti or/and F additives: Insight from first-principles calculations.
        Type: main
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            NameFull: Huang, Yong
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            NameFull: Mo, Xiaohua
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            NameFull: Hu, Chunyan
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            NameFull: Ma, Yu
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            – D: 10
              M: 01
              Text: Jan2024:Part D
              Type: published
              Y: 2024
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              Value: 50
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            – TitleFull: International Journal of Hydrogen Energy
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