Abstract
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.
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