Adhesion mechanism of bisphenol A diglycidyl ether (BADGE) on an α-Fe2O3 (0001) surface

[Display omitted] We investigated the adhesion behavior and electronic properties of an epoxy adhesive on an α-Fe2O3 (0001) surface using density functional theory (DFT). We found the significant attractive interactions including cation–π interactions between the aromatic rings and the Fe2O3 surface...

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Bibliographic Details
Published inJournal of industrial and engineering chemistry (Seoul, Korea) Vol. 53; pp. 62 - 67
Main Authors Lee, Ji Hye, Choe, Youngson, Lee, Seung Geol
Format Journal Article
LanguageEnglish
Published Elsevier B.V 25.09.2017
한국공업화학회
Subjects
Adhesion mechanism
Density functional theory
Epoxy adhesive
Iron oxide surface
Polymer–metal interaction
화학공학
Adhesion mechanism
Density functional theory
Iron oxide surface
Epoxy adhesive
Polymer–metal interaction
Online AccessGet full text
ISSN1226-086X
1876-794X
DOI10.1016/j.jiec.2017.03.047

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Summary:[Display omitted] We investigated the adhesion behavior and electronic properties of an epoxy adhesive on an α-Fe2O3 (0001) surface using density functional theory (DFT). We found the significant attractive interactions including cation–π interactions between the aromatic rings and the Fe2O3 surface, and the electrostatic interactions between the O atom of the hydroxyl group and the Fe atoms of the Fe2O3 surface. Upon adsorption of the epoxy adhesive, local density of states (LDOS) analysis reveals an overall broadening of peaks as well as band gap narrowing, indicating that changes to the electronic properties of the surface occur along with charge transfer.
ISSN:1226-086X
1876-794X
DOI:10.1016/j.jiec.2017.03.047