A computational study of adsorption and vibrations of UF6 on graphene derivatives: Conditions for 2D enrichment

Fluorographene and Its Composites: Fundamentals, Electrophysical Properties, DFT Studies, and Advanced Applications

“…Yang and co‐workers reported the H 2 O adsorption on FGs with three different F/C ratios (CF, C 4 F, and C 9 F) by DFT simulations to find the promising candidate for electronic devices. [ 51d ] Their study revealed that the C 4 F has superhydrophilic nature with high adsorption energy (≈550 meV per molecule), where CF has superhydrophobic nature though both have similar structures and electronic properties, i.e., C 4 F has higher adsorption energy of water compare to CF. The superhydrophilic of C 4 F is mainly attributed to the Coulomb attraction among the nonbonding interactions and orbital hybridization, in short.…”

“…studied the molecular hydrogen (H 2 ) adsorption on graphane (HG) and FG on a (2 × 2) supercell by DFT‐D. [ 51c ] The author studied the adsorption energies and the orientation of the molecules by the effect of dispersion. Their study investigated binding sites, and recovery rates on both sides of these nanoporous structures, where molecular adsorption energy of H 2 on FG was observed 20% higher than on HG attributed to the significant role of dispersion on adsorption energy.…”

“…Further, Otyepka and co‐workers systematically studied the volatile and nonpolar organic adsorbates on graphene and FG by inverse‐gas chromatography (IGC) and validated with the help of DFT at the optB86b‐vdW. [ 51f,g ] The IGC technique was used to determine the experimental values of both isosteric adsorption enthalpies and entropies on graphene and FG and interpreted by DFT models for to understand the strength and nature of interaction to graphene and FG. In case of volatile organic adsorbates (benzene, toluene, cyclohexane, n‐hexane, 1,4‐dioxane, and nitromethane), the DFT calculated adsorption enthalpy of benzene, cyclohexane, and n‐hexane was −10.2, −11.0, and −12.5 kcal mol −1 , respectively to single‐layer FG and −13.2 kcal mol −1 for toluene which was most strongly adsorbed molecule on FG.…”

“…Though, since last decades the practical work has been done in this area, it is very important to understand and predict the chemical behavior, structural reactivity, electronic (density of state and band gap), optical and magnetic properties of these 2D materials. Which could also be validated by the theoretical study such as the first‐principle study; i) DFT (reactivity and electronic structure/adsorption properties), [ 47b,51 ] ii) DFT‐U, [ 52 ] iii) DFT‐D [ 51a,c,53 ] (dispersion correction functional), iv) conceptual DFT [ 54 ] (quantifying the reactivity), v) electronic and optical properties by Bethe–Salpeter equation (GW‐BSE), [ 55 ] and other have played an important role. With this concern, the following section will discuss the reaction possibility, mechanism, intrinsic catalytic activity, and advances and limitation of the first‐principle/DFT study of FGs and FG‐Cs in various applications.…”

Advanced Machine Learning Methods for Learning from Sparse Data in High-Dimensional Spaces: A Perspective on Uses in The Upstream of Development of Novel Energy Technologies

“…One of us recently proposed the concept of IR laser-driven isotopomer selective desorption of UF6 [129]. We computed that UF6 can be adsorbed on different graphene derivatives with tunable adsorption energy depending on the derivative, and that in the adsorbed state there exists an isotopomer unique vibrational mode which can be used to heat and make desorb the molecules in an isotopomer-selective way, as illustrated in Figure 9.…”