• About
  • Policies
  • What is open access
  • Library
  • Contact
Advanced search
      View Item 
      •   BUIR Home
      • Scholarly Publications
      • Faculty of Science
      • Department of Physics
      • View Item
      •   BUIR Home
      • Scholarly Publications
      • Faculty of Science
      • Department of Physics
      • View Item
      JavaScript is disabled for your browser. Some features of this site may not work without it.

      Functionalization of carbon-based nanostructures with light transition-metal atoms for hydrogen storage

      Thumbnail
      View / Download
      482.3 Kb
      Author(s)
      Durgun, Engin
      Çıracı, Salim
      Yildirim, T.
      Date
      2008
      Source Title
      Physical Review B - Condensed Matter and Materials Physics
      Print ISSN
      1098-0121
      Publisher
      American Physical Society
      Volume
      77
      Issue
      8
      Pages
      085405-1 - 085405-9
      Language
      English
      Type
      Article
      Item Usage Stats
      158
      views
      154
      downloads
      Abstract
      In a recent letter, the unusual hydrogen storage capacity of Ti decorated carbon nanotubes has been revealed. The present paper extends this study further to investigate the hydrogen uptake by light transition-metal atoms decorating various carbon-based nanostructures in different types of geometry and dimensionality, such as carbon linear chain, graphene, and nanotubes. Using first-principles plane-wave method we show that not only outer but also inner surface of a large carbon nanotube can be utilized to bind more transition-metal atoms and hence to increase the storage capacity. We also found that scandium and vanadium atoms adsorbed on a carbon nanotube can bind up to five hydrogen molecules. Similarly, light transition-metal atoms can be adsorbed on both sides of graphene and each adsorbate can hold up to four hydrogen molecules yielding again a high-storage capacity. Interestingly, our results suggest that graphene can be considered as a potential high-capacity H2 storage medium. We also performed transition state analysis on the possible dimerization of Ti atoms adsorbed on the graphene and single-wall carbon nanotube.
      Permalink
      http://hdl.handle.net/11693/23207
      Published Version (Please cite this version)
      http://dx.doi.org/10.1103/PhysRevB.77.085405
      Collections
      • Department of Physics 2397
      • Nanotechnology Research Center (NANOTAM) 1063
      Show full item record

      Browse

      All of BUIRCommunities & CollectionsTitlesAuthorsAdvisorsBy Issue DateKeywordsTypeDepartmentsThis CollectionTitlesAuthorsAdvisorsBy Issue DateKeywordsTypeDepartments

      My Account

      LoginRegister

      Statistics

      View Usage StatisticsView Google Analytics Statistics

      Bilkent University

      If you have trouble accessing this page and need to request an alternate format, contact the site administrator. Phone: (312) 290 1771
      © Bilkent University - Library IT

      Contact Us | Send Feedback | Off-Campus Access | Admin | Privacy