• 文献标题:   Ab - initio study on the stability and electronic property of graphene nanosheets: Applications to batteries
  • 文献类型:   Article
  • 作  者:   PARAMASIVAM N, SAMBANDAM A, NATESAN B
  • 作者关键词:   band structure, density of state, excessive surface charge density, formation energy, functionalized graphene, pristine graphene, quantum capacitance
  • 出版物名称:   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
  • ISSN:   0020-7608 EI 1097-461X
  • 通讯作者地址:  
  • 被引频次:   0
  • DOI:   10.1002/qua.27059 EA NOV 2022
  • 出版年:   2023

▎ 摘  要

The aim of this work is to improve the electrochemical performance of graphene nanosheets for its potential applications as electrode materials in supercapacitors. In order to achieve this, we have carried out detailed ab - initio based density functional theory calculations on pristine and functionalized graphene nanosheets (containing 8, 18, and 32 carbon atoms) with different functional groups. We considered graphene nanosheets functionalized with groups such as ether, lactone, ketone, and carboxylate in addition to previously studied epoxy and hydroxyl. From the structural optimization, we observed variations in the transverse displacement of carbon atoms, changes in C-C and C-O bond length, and bond angles. In particular, we noticed when functionalized with lactone C-C and C-O bonds contracts more which results in excessive surface charge density, sigma and quantum capacitance, C-q:This suggest that C32 - functionalized with lactone would be a better candidate for battery electrodes with relatively high sigma and C-q values.