Theoretical insights into the role of defects in the optimization of the electrochemical capacitance of graphene

HIGHLIGHTS

• What: This approach has been implemented in several studies using the joint density functional theory (JDFT)[22] to determine Ctot and highlight the limited CQ around the Fermi level in graphene-based material . This work provides additional insights compared to previous computational studie . The authors have chosen to use PC as an archetypal organic solvent, which has shown to exhibit good electrochemical stability, conductivity and performance and has been used in numerous experimental studies as well as commercial product . Test calculations using JDFT yield a similar configurational-energy relationship and the authors report the energy of each . . .
  

   

  

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