Volume 16, Number 4 ((Iranian Journal of Physics Research,Winter 2017)                   IJPR 2017, 16(4): 273-281 | Back to browse issues page



DOI: 10.18869/acadpub.ijpr.16.4.273

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Mousavi-Khoshdel S M, Safi Rahmanifar M, Targholi E. Evaluating the performance of graphene with structural defect and functionalized by –C6H4 as an electrode active material for supercapacitors . IJPR. 2017; 16 (4) :273-281
URL: http://ijpr.iut.ac.ir/article-1-2227-en.html

Department of Chemistry, Iran University of Science and Technology, Tehran, Iran , mmousavi@iust.ac.ir
Abstract:   (2796 Views)

In this study, quantum capacitance of graphene-based electrodes is evaluated using Density Functional Theory (DFT) calculations. The obtained results showed that quantum capacitance of graphene-based supercapacitors could be significantly improved by existence of structural defects on the graphene sheets at sufficiently high concentrations because of creating impure states resulted from carbon pz orbitals involved in defect. In another section of calculations, quantum capacitance of functionalized graphene with –C6H4, is evaluated. The obtained results of calculations showed that functionalized graphene with this functional group have a very good capacitance in comparison with pristine graphene, especially at smaller voltages of less than -1.0 V or greater than 1.0 V. Hybrid configurations between structural defects and functional group of –C6H4 was also studied. In general, the results indicated that the combined configuration shows higher capacity than pristine graphene

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Type of Study: Research | Subject: general

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