Large capacitance enhancement induced by metal-doping in graphene-based supercapacitors: A first-principles-based assessment

Eunsu Paek, Alexander J. Pak, Gyeong S. Hwang

Research output: Contribution to journalArticlepeer-review

30 Scopus citations

Abstract

Chemically doped graphene-based materials have recently been explored as a means to improve the performance of supercapacitors. In this work, we investigate the effects of 3d transition metals bound to vacancy sites in graphene with [BMIM][PF6] ionic liquid on the interfacial capacitance; these results are compared to the pristine graphene case with particular attention to the relative contributions of the quantum and electric double layer capacitances. Our study highlights that the presence of metal-vacancy complexes significantly increases the availability of electronic states near the charge neutrality point, thereby enhancing the quantum capacitance drastically. In addition, the use of metal-doped graphene electrodes is found to only marginally influence the microstructure and capacitance of the electric double layer. Our findings indicate that metal-doping of graphene-like electrodes can be a promising route toward increasing the interfacial capacitance of electrochemical double layer capacitors, primarily by enhancing the quantum capacitance.

Original languageEnglish
Pages (from-to)12168-12176
Number of pages9
JournalACS Applied Materials and Interfaces
Volume6
Issue number15
DOIs
StatePublished - 13 Aug 2014

Keywords

  • density functional theory
  • electric double layer capacitance
  • ionic liquid
  • molecular dynamics
  • quantum capacitance
  • transition metal

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