• 文献标题:   Interaction between Fluorine and Graphene Vacancy Defects
  • 文献类型:   Article
  • 作  者:   ANNENKOV MR, LVOVA NA, POPKOV DO
  • 作者关键词:   graphene functionalization, point defect, adsorption propertie, quantumchemical simulation
  • 出版物名称:   RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A
  • ISSN:   0036-0244 EI 1531-863X
  • 通讯作者地址:   Technol Inst Superhard Novel Carbon Mat
  • 被引频次:   1
  • DOI:   10.1134/S0036024419050029
  • 出版年:   2019

▎ 摘  要

The results are presented from quantum-chemical simulations of the interaction between F- and FHF- ions and monovacancy and divacancy defects in graphene. The energy characteristics of fluorine chemisorption from ion associates with water molecules are determined. It is shown that the vacancies affect the parameters of chemisorption: the activation energy falls and the heat of adsorption rises, compared to those of an ordered graphene sheet. The relationship between the heat of chemisorption and the degree of fluorine coverage is studied. The characteristics of the reaction between vacancy defects and F-, FHF-, and hydroxonium ions are compared.