• DocumentCode
    3763453
  • Title

    Theoretical investigation of the oxygen bond dissociation energies in graphene oxide

  • Author

    Walid M. I. Hassan;Amit Verma;Reza Nekovei;R. Jeyakumar;Mahmoud M. Khader

  • Author_Institution
    Gas Processing Center, College of Engineering, Qatar University, P.O. 2713, Qatar
  • fYear
    2015
  • Firstpage
    1
  • Lastpage
    2
  • Abstract
    The theoretical vibrational spectrum, oxygen bond dissociation energies (BDE), atomic charges and hydrogen bonding has been investigated using wB97XD/6-31g(d) method of calculation. The order of BDE for C-O comes in the ascending order starting from hydroxyl group above or below the graphene sheet, one of the epoxy bridge bonds, phenolic, OH of carboxylic acid, hydroxyl groups on the terminals, and the hardest to break carboxylic groups. The break of carboxylic group starts on their OH part rather than C=O part.
  • Publisher
    ieee
  • Conference_Titel
    Nanotechnology Materials and Devices Conference (NMDC), 2015 IEEE
  • Type

    conf

  • DOI
    10.1109/NMDC.2015.7439264
  • Filename
    7439264
    • Link To Document
    https://search.isc.ac/dl/search/defaultta.aspx?DTC=49&DC=3763453