Accurate Description of Argon and Water Adsorption on Surfaces of Graphene-Based Carbon Allotropes

Abstract

Accurate interaction energies of nonpolar (argon) and polar (water) adsorbates with graphene-based carbon allotropes were calculated by means of a combined density functional theory (DFT)-ab initio computational scheme. The calculated interaction energy of argon with graphite (-9.7 kJ mol(-1)) is in excellent agreement with the available experimental data. The calculated interaction energy of water with graphene and graphite is -12.8 and -14.6 kJ mol(-1), respectively. The accuracy of combined DFT-ab initio methods is discussed in detail based on a comparison with the highly precise interaction energies of argon and water with coronene obtained at the coupled-cluster CCSD(T) level extrapolated to the complete basis set (CBS) limit. A new strategy for a reliable estimate of the CBS limit is proposed for systems where numerical instabilities occur owing to basis-set near-linear dependence. The most accurate estimate of the argon and water interaction with coronene (-8.1 and -14.0 kJ mol(-1), respectively) is compared with the results of other methods used for the accurate description of weak intermolecular interactions.

Many‐body dispersion interactions for periodic systems based on maximally localized Wannier functions: Application to graphene/water systems

“…It is apparent that without any vdW correction, PBE hardly binds, with an associated equilibrium distance of about 3.0. The corresponding equilibrium distance for PBE‐D3 and PBE+ are both 2.5, and 2.6 for PBE+, which is in good agreement with previous results obtained by others using different methods such as polarizable and non‐polarizable force fields, DFT calculations including dispersion corrections and simulations based on the random phase approximation, but also with local MP2 and CCSD(T) calculations of a single water molecule on a hydrogen‐terminated graphene flake . The corresponding binding energies ranges from 72 to 181 meV per water molecule.…”

“…Among others, is the interaction between graphene sheets and individual water molecules on top of them. This interaction can cause a doping effect on graphene and change the density of states near the Fermi level, which therefore is a rather promising phenomenon for potential applications (). However, weak dispersion interactions play an important role in the binding between carbon atoms and water molecules.…”

Negligible Electronic Contribution to Heat Transfer across Intrinsic Metal/Graphene Interfaces

“…The thermal conductance of the sample prepared at a sputtering rate of 1.0 Å s −1 is 300 MW m −2 K −1 at room temperature, approximately seven times larger than that of the evaporated sample. We propose two possible explanations for the high thermal conductance of the sputtered samples: (1) first, due to unintentional treatment of argon (Ar) plasma during the sputtering process, Ar atoms could be adsorbed on the surface of graphene. The adsorbed Ar atoms could strengthen the interface bonding between graphene and Pd, and thus enhance the heat conduction by phonons across the interfaces, similar to the enhancement of phononic heat transport across Al/graphene interfaces treated by oxygen plasma .…”

Reduced graphene oxide-based broad band photodetector and temperature sensor: effect of gas adsorption on optoelectrical properties

“…Graphene sheets are known to adsorb noble gases and adsorption has been attributed to the interaction between fluctuating dipoles and evaluated by Lennard Jones model (Price, 1974, Rybolt andPierotti, 1979). Adsorption of argon deforms the planar structure and thus, inhibits electron flow through graphene sheet, which ultimately leads to an increased resistance (Kysilka et al, 2011). Intercalation of molecules between rGO sheets can also lead to increased resistance (Papamatthaiou et al, 2017).…”