Edge functionalised & Li-intercalated 555-777 defective bilayer graphene for the adsorption of CO2 and H2O

Abstract

Highlights  DV defect in fluorinated graphene sheet enhances hydrophobicity  Intercalation of Li atom decreases the separation in bilayer graphene sheets  Bernal stacking increases hydrophobicity of the bilayer graphene sheets ABSTRACT The adsorption of CO2 and H2O on divacanacy (DV) defected graphene cluster, and its bilayer counterpart is investigated using first-principles calculations. Both single and bilayer DV graphene cluster, are functionalised with H and F atoms. On these sheets the gas molecules are physisorbed, and the divacancy defect effectively improves the adsorption of CO2, while fluorination enhances the hydrophobicity of the graphene cluster. Among the convex and concave curvature regions induced due to the DV defect, the adsorption of the 3 gas molecules on the concave meniscus is more favorable. Fluorine termination induces 73% reduction in Henry law constants for H2O, while for the CO2 molecule it increases by 8%, which indicates the DV defective sheet is a better candidate for CO2 capture compared to the STW defective sheet. Besides, both AA and AB divacant defect bilayer sheets are equally stable, wherein AA stacking results in a cavity between the sheets, while in AB stacking, the layers slide one over the other. Nevertheless, both these bilayer sheets are comparatively stabler than the monolayer. However, intercalation of lithium decreases the interlayer separation, particularly in AA stacking, which enhances the CO2 adsorption, but in the Bernal stacking enhances it hydrophobicity.

Modeling of Si–B–N Sheets and Derivatives as a Potential Sorbent Material for the Adsorption of Li+ Ion and CO2 Gas Molecule

“…For the sake of comparison with the available literature, the adsorption energy of CO 2 on graphene and its derivatives by various researchers are as follows: −0.269 eV (at graphene), 50 −0.036 to −0.33 eV (on H-functionalized pristine graphene), 47 −0.04 to −0.05 eV (on H-functionalized Stone–Wales defective graphene sheet), 51 −0.055 eV (on H-functionalized 555–777 graphene sheet), 52 and −0.064 eV (on the fluorine-functionalized graphene sheet). 53 Two-dimensional (2D) materials like germene, silicene, and borophene have the adsorption energies of −0.11 54 and −2.31 (lithium-functionalized germene), 54 −0.707, 25 −0.11, 25 and −0.96 (N-doped germene), 29 and −0.15, 55 −0.19, 55 −0.59, 56 and −0.7 eV (armchair silicene), respectively. 56 The charge transfer between the sheets and gas molecules is calculated from the Mulliken charge analysis, and it provides a clear picture of donation and back-donation of charge between CO 2 and sheets.…”

“…The physisorption energies calculated in these studies are approximately equal to the adsorption energy of CO 2 on graphene and its derivatives. For the sake of comparison with the available literature, the adsorption energy of CO 2 on graphene and its derivatives by various researchers are as follows: −0.269 eV (at graphene), −0.036 to −0.33 eV (on H-functionalized pristine graphene), −0.04 to −0.05 eV (on H-functionalized Stone–Wales defective graphene sheet), −0.055 eV (on H-functionalized 555–777 graphene sheet), and −0.064 eV (on the fluorine-functionalized graphene sheet) . Two-dimensional (2D) materials like germene, silicene, and borophene have the adsorption energies of −0.11 and −2.31 (lithium-functionalized germene), −0.707, −0.11, and −0.96 (N-doped germene), and −0.15, −0.19, −0.59, and −0.7 eV (armchair silicene), respectively .…”

Quantum mechanical modeling of interstellar molecules on cosmic dusts: H2O, NH3, and CO2

“…Some of our results differ from the adsorption energies in Table 4, because of the choice of basis set, different substrates and different substrate sizes. (Leenaerts et al, 2008;Zahedi and Seif, 2011;Lalitha et al, 2017;Safari et al, 2019;Li et al, 2022). Frontiers in Chemistry frontiersin.org…”

Functionalized Graphene-Based Materials as Innovative Adsorbents of Organic Pollutants: A Concise Overview

“…Between the treatments indicated to avoid emissions of gaseous pollutants into the atmosphere, one can cite: gas-liquid absorption Horikawa et al, 2004), photocatalytic reduction Sakakura et al, 2007), gas washing Liao and Siddoway, 1996), bio-, micro-and nanofiltration (Sarfraz and Ba-Shammakh, 2018;Soreanu et al, 2013;Montebello et al, 2012) and gas-solid adsorption (Yuan et al, 2018;Lalitha et al, 2017). However, gas-liquid absorption is one of the most effective processes to treat gaseous pollutants and decrease the emission of greenhouse effect gases in the atmosphere.…”