Adsorption properties of amino acid-based ionic liquids (AAILs) on edge fluorinated graphene surface – a DFT study. Issue 13 (2nd September 2021)

• Record Type: Journal Article
• Authors: Shyama, Muraledharan; Lakshmipathi, Senthilkumar
• Is Part Of: Molecular simulation. Volume 47:Issue 13(2021)
• Page Start: 1066
• Page End: 1077
• Publication Date: 2021-09-02
• Subjects: DFT -- ionic liquid -- graphene -- fluorine; Molecular dynamics -- Computer simulation -- Periodicals; Statistical mechanics -- Computer simulation -- Periodicals; 539.6
• DOI: 10.1080/08927022.2021.1948544
• Languages: English
• ISSNs: 0892-7022

Abstract

ABSTRACT: We have investigated the adsorption properties of amino acid-based ionic liquids (AAILs) on edge fluorinated graphene surface (FG). Adsorption of organic ILs on the FG surface occurs via hydrogen bonds (X-H···FC), electrostatic interactions, and π···π interactions. There are large charge transfers between the interfaces, primarily from the lone pair of the fluorine (C-F bond) to the X-H (X = C, N, O) bond of both cations/anions AAILs. These non-conventional reversible hydrogen bridges are essential in surface interactions. However, substantial charge transfer occurs to cations and anions in both aromatic and aliphatic systems, respectively. Interestingly, aromatic AAILs are firmly physisorbed than aliphatic ILs. The inclusion of dispersion corrections increases the accuracy of total binding energy contributions from multiple adsorption interactions and predicts the complex's kinetic stability. Molar volume values determine the materiality of AAIL/FG to bulk systems.