2019/12/18 by T Sruthi, Sruthi T., T., Sruthi +2
Engineering · Materials Science · Physics and Astronomy · #Advancements in Battery Materials #FOS: Physical sciences #Graphene research and applications #Materials Science (cond-mat.mtrl-sci) #Supercapacitor Materials and Fabrication #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.1912.08563
16 pages, 9 figures and 4 tables
arxiv created 2019/12/18 · openalex publication_date 2019/12/18 · arxiv updated 2019/12/19 · openalex created_date 2019/12/26 · openalex updated_date 2026/07/28
We have carried out the systematic study of quantum capacitance (CQ) in functionalized graphene. The functionlization of graphene has been done by doping with different aliphatic and aromatic molecules and their radicals. Using density functional theory calculations, we first analyze the electronic band structure of the functionalized graphene and subsequently obtained the quantum capacitance in each system. We observed that the quantum capacitance can be enhanced by doping aliphatic and aromatic molecules and their radicals on graphene sheet, especially radical functionalized graphene shows significant enhancement in CQ. Our theoretical investigation reveals that aromatic and aliphatic radicals generates localized density of states near the Fermi level, due to a charge localization. As a result, a very high quantum capacitance (above 200 μF/cm2) compared to pristine graphene has been estimated. Effects of atomic dislocation and the vacancy defect on graphene during functionalization has also been incorporated in our investigation. Obtain results predict that the formation of molecular radicals while functionalization of graphene could be an efficient way to synthesize highly efficient graphene based supercapacitor electrode materials which in turn may significantly improve the performance of supercapacitors.