View in EDS

Hydrogen storage of dual-Ti-doped single-walled carbon nanotubes.

Saved in:
Bibliographic Details
Title: Hydrogen storage of dual-Ti-doped single-walled carbon nanotubes.
Authors: Yang, Ling1 yangling@hit.edu.cn, Yu, Li Li2, Wei, Hong Wei1, Li, Wei Qi3, Zhou, Xin1, Tian, Wei Quan1,4 tianwq@cqu.edu.cn
Source: International Journal of Hydrogen Energy. Jan2019, Vol. 44 Issue 5, p2960-2975. 16p.
Subjects: Hydrogen storage, Single walled carbon nanotubes, Hydrogen, Hydrogen absorption & adsorption, Doping agents (Chemistry)
Abstract: Abstract The hydrogen adsorption capacity of dual-Ti-doped (7, 7) single-walled carbon nanotube (Ti-SWCNTs) has been studied by the first principles calculations. Ti atoms show different characters at different locations due to local doping environment and patterns. The dual-Ti-doped SWCNTs can stably adsorb up to six H 2 molecules through Kubas interaction at the Ti 2 active center. The intrinsic curvature and the different doping pattern of Ti-SWCNTs induce charge discrepancy between these two Ti atoms, and result in different hydrogen adsorption capacity. Particularly, eight H 2 molecules can be adsorbed on both sides of the dual-Ti decorated SWCNT with ideal adsorption energy of 0.198 eV/H 2 , and the physisorption H 2 on the inside Ti atom has desirable adsorption energy of 0.107 eV/H 2 , ideal for efficient reversible storage of hydrogen. The synergistic effect of Ti atoms with different doping patterns enhances the hydrogen adsorption capacity 4.5H 2 s/Ti of the Ti-doped SWCNT (VIII), and this awaits experimental trial. Graphical abstract Image 1 Highlights • H 2 adsorption capacity of typical dual-Ti-doped SWCNTs was studied using DFT methods. • Ti-SWCNTs have ideal adsorption energy for efficient reversible H 2 storage. • Synergistic effect of different doping Ti atoms makes the H 2 adsorption to 4.5H 2 s/Ti. • Ti atom with different doping pattern has different H 2 adsorption capacity. • Ti 2 insertion makes Ti-SWCNT adsorbing eight H 2 s from the tube's inside and outside. [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
FullText Text:
  Availability: 0
Header DbId: egs
DbLabel: Engineering Source
An: 134153238
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
PreciseRelevancyScore: 0
IllustrationInfo
Items – Name: Title
  Label: Title
  Group: Ti
  Data: Hydrogen storage of dual-Ti-doped single-walled carbon nanotubes.
– Name: Author
  Label: Authors
  Group: Au
  Data: <searchLink fieldCode="AR" term="%22Yang%2C+Ling%22">Yang, Ling</searchLink><relatesTo>1</relatesTo><i> yangling@hit.edu.cn</i><br /><searchLink fieldCode="AR" term="%22Yu%2C+Li+Li%22">Yu, Li Li</searchLink><relatesTo>2</relatesTo><br /><searchLink fieldCode="AR" term="%22Wei%2C+Hong+Wei%22">Wei, Hong Wei</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Li%2C+Wei+Qi%22">Li, Wei Qi</searchLink><relatesTo>3</relatesTo><br /><searchLink fieldCode="AR" term="%22Zhou%2C+Xin%22">Zhou, Xin</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Tian%2C+Wei+Quan%22">Tian, Wei Quan</searchLink><relatesTo>1,4</relatesTo><i> tianwq@cqu.edu.cn</i>
– Name: TitleSource
  Label: Source
  Group: Src
  Data: <searchLink fieldCode="JN" term="%22International+Journal+of+Hydrogen+Energy%22">International Journal of Hydrogen Energy</searchLink>. Jan2019, Vol. 44 Issue 5, p2960-2975. 16p.
– Name: Subject
  Label: Subjects
  Group: Su
  Data: <searchLink fieldCode="DE" term="%22Hydrogen+storage%22">Hydrogen storage</searchLink><br /><searchLink fieldCode="DE" term="%22Single+walled+carbon+nanotubes%22">Single walled carbon nanotubes</searchLink><br /><searchLink fieldCode="DE" term="%22Hydrogen%22">Hydrogen</searchLink><br /><searchLink fieldCode="DE" term="%22Hydrogen+absorption+%26+adsorption%22">Hydrogen absorption & adsorption</searchLink><br /><searchLink fieldCode="DE" term="%22Doping+agents+%28Chemistry%29%22">Doping agents (Chemistry)</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: Abstract The hydrogen adsorption capacity of dual-Ti-doped (7, 7) single-walled carbon nanotube (Ti-SWCNTs) has been studied by the first principles calculations. Ti atoms show different characters at different locations due to local doping environment and patterns. The dual-Ti-doped SWCNTs can stably adsorb up to six H 2 molecules through Kubas interaction at the Ti 2 active center. The intrinsic curvature and the different doping pattern of Ti-SWCNTs induce charge discrepancy between these two Ti atoms, and result in different hydrogen adsorption capacity. Particularly, eight H 2 molecules can be adsorbed on both sides of the dual-Ti decorated SWCNT with ideal adsorption energy of 0.198 eV/H 2 , and the physisorption H 2 on the inside Ti atom has desirable adsorption energy of 0.107 eV/H 2 , ideal for efficient reversible storage of hydrogen. The synergistic effect of Ti atoms with different doping patterns enhances the hydrogen adsorption capacity 4.5H 2 s/Ti of the Ti-doped SWCNT (VIII), and this awaits experimental trial. Graphical abstract Image 1 Highlights • H 2 adsorption capacity of typical dual-Ti-doped SWCNTs was studied using DFT methods. • Ti-SWCNTs have ideal adsorption energy for efficient reversible H 2 storage. • Synergistic effect of different doping Ti atoms makes the H 2 adsorption to 4.5H 2 s/Ti. • Ti atom with different doping pattern has different H 2 adsorption capacity. • Ti 2 insertion makes Ti-SWCNT adsorbing eight H 2 s from the tube's inside and outside. [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.)
PLink https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=egs&AN=134153238
RecordInfo BibRecord:
  BibEntity:
    Identifiers:
      – Type: doi
        Value: 10.1016/j.ijhydene.2018.12.028
    Languages:
      – Code: eng
        Text: English
    PhysicalDescription:
      Pagination:
        PageCount: 16
        StartPage: 2960
    Subjects:
      – SubjectFull: Hydrogen storage
        Type: general
      – SubjectFull: Single walled carbon nanotubes
        Type: general
      – SubjectFull: Hydrogen
        Type: general
      – SubjectFull: Hydrogen absorption & adsorption
        Type: general
      – SubjectFull: Doping agents (Chemistry)
        Type: general
    Titles:
      – TitleFull: Hydrogen storage of dual-Ti-doped single-walled carbon nanotubes.
        Type: main
  BibRelationships:
    HasContributorRelationships:
      – PersonEntity:
          Name:
            NameFull: Yang, Ling
      – PersonEntity:
          Name:
            NameFull: Yu, Li Li
      – PersonEntity:
          Name:
            NameFull: Wei, Hong Wei
      – PersonEntity:
          Name:
            NameFull: Li, Wei Qi
      – PersonEntity:
          Name:
            NameFull: Zhou, Xin
      – PersonEntity:
          Name:
            NameFull: Tian, Wei Quan
    IsPartOfRelationships:
      – BibEntity:
          Dates:
            – D: 28
              M: 01
              Text: Jan2019
              Type: published
              Y: 2019
          Identifiers:
            – Type: issn-print
              Value: 03603199
          Numbering:
            – Type: volume
              Value: 44
            – Type: issue
              Value: 5
          Titles:
            – TitleFull: International Journal of Hydrogen Energy
              Type: main
ResultId 1