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

Lalitha, Murugan, Lakshmipathi, Senthilkumar and Bhatia, Suresh K. (2017) Edge functionalised & Li-intercalated 555-777 defective bilayer graphene for the adsorption of CO2 and H2O. Applied Surface Science, 400 375-390. doi:10.1016/j.apsusc.2016.12.144

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Author Lalitha, Murugan
Lakshmipathi, Senthilkumar
Bhatia, Suresh K.
Title Edge functionalised & Li-intercalated 555-777 defective bilayer graphene for the adsorption of CO2 and H2O
Formatted title
Edge functionalised & Li-intercalated 555-777 defective bilayer graphene for the adsorption of CO2 and H2O
Journal name Applied Surface Science   Check publisher's open access policy
ISSN 0169-4332
1873-5584
Publication date 2017-04-01
Year available 2016
Sub-type Article (original research)
DOI 10.1016/j.apsusc.2016.12.144
Open Access Status File (Author Post-print)
Volume 400
Start page 375
End page 390
Total pages 16
Place of publication Amsterdam, Netherlands
Publisher Elsevier BV * North-Holland
Language eng
Subject 2508 Surfaces, Coatings and Films
Abstract The adsorption of CO and HO 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 CO, 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 gas molecules on the concave meniscus is more favourable. Fluorine termination induces 73% reduction in Henry law constants for HO, while for the CO molecule it increases by 8%, which indicates the DV defective sheet is a better candidate for CO 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 CO adsorption, but in the Bernal stacking enhances it hydrophobicity.
Formatted 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 gas molecules on the concave meniscus is more favourable. 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.
Keyword 555-777 defect
Bilayer graphene
Divacancy
Fluorine termination
Lithium intercalation
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: School of Chemical Engineering Publications
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