The Physics Society of Iran Iranian Journal of Physics Research 1682-6957 16 4 2019 11 26 Evaluating the performance of graphene with structural defect and functionalized by –C6H4 as an electrode active material for supercapacitors Evaluating the performance of graphene with structural defect and functionalized by –C6H4 as an electrode active material for supercapacitors 273 281 1212 10.18869/acadpub.ijpr.16.4.273 FA S M Mousavi-Khoshdel M Safi Rahmanifar E Targholi Journal Article 2019 11 26 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 p < /font>z 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 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 p < /font>z 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 https://ijpr.iut.ac.ir/article_1212_a01610228fe998f515a72dd730294d87.pdf