ﻻ يوجد ملخص باللغة العربية
We report our results on the adsorption of noble gases such as argon, krypton and xenon on a graphene sheet, using Grand Canonical Monte Carlo (GCMC) simulations. We calculated the two-dimensional gas-liquid critical temperature for each adsorbate, resulting in fair agreement with theoretical predictions and experimental values of gases on graphite. We determined the different phases of the monolayers and constructed the phase diagrams. We found two-dimensional incommensurate solid phases for krypton, argon and xenon, and a two-dimensional commensurate solid phase for krypton.
Hydrogen adsorption on graphene can be increased by functionalization with Ti. This requires dispersing Ti islands on graphene as small and dense as possible, in order to increase the number of hydrogen adsorption sites per Ti atom. In this report, w
The adsorption energies and orientation of methanol on graphene are determined from first-principles density functional calculations. We employ the well-tested vdW-DF method that seamlessly includes dispersion interactions with all of the more close-
In this paper, we investigate the adsorption of water monomer on fluorinated graphene using state-of-the-art first principles methods within the framework of density functional theory (DFT). Four different methods are employed to describe the interac
We perform first-principles structure optimization, phonon frequency and finite temperature molecular dynamics calculations based on density functional theory to study the interaction of chlorine atoms with graphene predicting the existence of possib
The adsorption and diffusion of F2 molecules on pristine graphene have been studied using first-principles calculations. For the diffusion of F2 from molecular state in gas phase to the dissociative adsorption state on graphene surface, a kinetic bar