Adsorption mechanism of amino acid ionic liquids on the N-doped graphene surface for electrochemical double layer capacitors: A density functional theory study

• Published in: Journal of the Taiwan Institute of Chemical Engineers Vol. 152; p. 105163
• Main Authors: He, Fanxiao, Yu, Jin, Li, Hui, Wu, Yang
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.11.2023
• Subjects: Density functional theory; Electronic structure; Graphene/N–doped graphene; Interfacial interactions; Ionic liquids; Ionic liquids; Density functional theory; Electronic structure; Graphene/N–doped graphene; Interfacial interactions
• ISSN: 1876-1070; 1876-1089
• DOI: 10.1016/j.jtice.2023.105163

•The noncovalent interactions between ILs and Graphene (N–Graphene) are explored.•The contribution of each atom to the dispersion energy is clearly analyzed.•This work could provide potential electrode–electrolyte materials. The interfacial interaction between amino acid ionic liquids (AAILs) and graphene (Graphene and N–Graphene) is crucial for understanding the behavior of electrolytes in supercapacitors and ion–batteries. Studying the adsorption mechanism of AAILs on graphene surfaces is the subject of this work. In this study, we employed the density functional theory to reveal adsorption process. The binding energies, thermochemistry, quantum molecular descriptors, charge transfer, quantum theory of atoms in molecules, noncovalent interaction and energy decomposition analysis were investigated. The adsorption process spontaneously proceeded, and the highest occupied molecular orbital–lowest unoccupied molecular orbital energy gap was reduced slightly upon AAILs adsorption. Nitrogen doping significantly guides the local distribution of electrons and improves the combination of ions, and charge transfer between AAILs and N–Graphene was greater than between AAILs and Graphene. Thus, N–Graphene might exhibit better performance than Graphene. Furthermore, the adsorption was noncovalent in nature, which is crucial to the diffusion of ions in electrolyte–electrode systems. The above results could offer a new angle of view on graphene–AAIL and help in designing novel systems for electrochemistry applications. This is special type of abstract that is so short and could be inserted after main abstract of article, as a blurb or inserted as annotations into a Table of contents [Display omitted]