2014
DOI: 10.1039/c4ra06184e
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Influence of in-plane Stone–Thrower–Wales defects and edge functionalisation on the adsorption of CO2and H2O on graphene

Abstract: There is now increasing recognition of the potential of graphene membranes for gas separation, with the application to CO 2 capture being one of specific interest; however, the co-adsorption of H 2 O which saturates flue-gas remains a major impediment. Towards enhancing hydrophobic characteristics of graphene while increasing specificity to CO 2 , we investigate here the adsorption characteristics of CO 2 and H 2 O on four different kinds of graphene sheetnamely, hydrogen-terminated and fluorineterminated pris… Show more

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Cited by 26 publications
(24 citation statements)
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References 53 publications
(60 reference statements)
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“…Among the various gases, a challenging issue is to reduce and control the emission of CO 2 gases. Several experimental and theoretical investigations of CO 2 chemisorption on graphene surfaces have been performed . We performed our calculation for CO 2 gas over s BC 3 sheet in a similar fashion to that for CO.…”
Section: Resultsmentioning
confidence: 99%
See 4 more Smart Citations
“…Among the various gases, a challenging issue is to reduce and control the emission of CO 2 gases. Several experimental and theoretical investigations of CO 2 chemisorption on graphene surfaces have been performed . We performed our calculation for CO 2 gas over s BC 3 sheet in a similar fashion to that for CO.…”
Section: Resultsmentioning
confidence: 99%
“…The geometric parameters and adsorption energies of CO 2 on graphene were calculated at various levels of theory. The parallel configuration of CO 2 is more preferential for adsorption onto graphene …”
Section: Resultsmentioning
confidence: 99%
See 3 more Smart Citations