Theoretical Study on Interaction Energy between Water and Graphene Model Compounds

Abstract

We analyzed the interaction energy between water molecule and graphene model compounds by using density functional theory (DFT) under the PW91 or PBE functionals with 6-31G** basis set for understanding the relation between electronic structure and the wettability of interface. Four kinds of compounds, benzene (C6H6), coronene (C24H12), circumcoronene (C54H18), and circumcircumcoronene (C96H24), are prepared as graphene models. We found that the interaction energy becomes small when the size of the graphene model compound becomes large.

Explaining the interactions between metaldehyde and acidic surface groups of activated carbon under different pH conditions

“…Models that correctly describe ACs' morphology, topology and constitution usually do so at a high computational cost. Therefore, the use of small polycycles such as naphthalene [9,20,30], coronene [21,22,[31][32][33][34], and their oxidized derivatives is very popular for theoretical studies that aim to characterize their interactions with variety of molecules. The use of such small models saves computational resources, and allows either an application of a relatively high level of calculations or a thorough exploration of the interactions present in the system under study [22].…”

Generalized Reaction Mechanism for the Selective Aerobic Oxidation of Aryl and Alkyl Alcohols over Nitrogen-Doped Graphene

“…Fukui functions − were calculated using the Dmol software package , at the B3LYP , /DND level of theory. In our previous investigation, we used coronene as a model to mimic graphene due to computational restrictions; however, numerous computational studies have been previously undertaken to study the properties of graphene using different model systems. − For example, Krishnamurty et al have studied the site selectivity of graphene nanoflakes using various model structures and reactivity descriptors . In this study, various models of graphene as reported in previous studies were taken to benchmark the catalytic properties of graphene. ,, The models chosen for the present study are presented in Figure .…”

Role of Basic Surface Groups of Activated Carbon in Chlordecone and β-Hexachlorocyclohexane Adsorption: A Molecular Modelling Study

“…Models that correctly describe ACs' morphology, topology, and constitution usually do so at a high computational cost. Therefore, the use of small polycycles, such as coronene [24,29,30,[36][37][38][39][40], and their oxidized derivatives is very popular for theoretical studies that aim to characterize their interactions with a variety of molecules. The use of such small models saves computational resources and allows either an application of a relatively high level of calculations or a thorough exploration of the interactions present in the system under study [29].…”