Feasibility of Single-Walled Carbon Nanotubes as Materials for CO2 Adsorption: A DFT Study

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dc.contributor.author Quiñonero Santiago, David
dc.contributor.author Frontera Beccaria, Antonio
dc.contributor.author Deyà Serra, Pere Maria
dc.date.accessioned 2018-10-03T12:54:48Z
dc.identifier.uri http://hdl.handle.net/11201/147900
dc.description.abstract [eng] The adsorption of CO2 by zigzag and armchair singlewalled carbon nanotubes (SWNTs) of different diameters (4.70−10.85 Å) has been studied using DFT with empirical dispersion correction (B97-D/SVP). Different binding sites have been considered, namely, in the interior (side-on and end-on binding modes) and on the surface (parallel or perpendicular) of the nanotube. Our calculations predict larger interaction energies for interior than exterior adsorption, with the strongest interactions observed for the (9,0) and (5,5) SWNTs (−12.8 and −12.5 kcal·mol−1, respectively). Therefore, these SWNTs can be considered to be very good potential candidates for carbon capture and storage in reducing CO2 emissions, as corroborated by the computed ΔH and ΔG adsorption energies. Moreover, we predict that interior adsorption would be more favorable than interstitial adsorption in bundles for (9,0), (10,0), (11,0), and (5,5) nanotubes. Furthemore, the diffusion of CO2 from the outside to the interior of the (5,5) SWNT is an energetically barrierless and favorable process. We have also analyzed the interplay between CO2·SWNT and CO2·CO2 interactions when more than one CO2 molecule is inside the tube, showing interesting cooperativity effects for SWNTs with large diameters. Finally, the symmetryadapted perturbation theory partition scheme was used to investigate the physical nature of the interactions and to analyze the different energy contributions to the binding energy.
dc.format application/pdf
dc.relation.isformatof Versió postprint del document publicat a: https://doi.org/10.1021/jp306586f
dc.relation.ispartof Journal Of Physical Chemistry C, 2012, vol. 116, num. 39, p. 21083-21092
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title Feasibility of Single-Walled Carbon Nanotubes as Materials for CO2 Adsorption: A DFT Study
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/acceptedVersion
dc.date.updated 2018-10-03T12:54:48Z
dc.date.embargoEndDate info:eu-repo/date/embargoEnd/2075-01-01
dc.embargo 2075-01-01
dc.rights.accessRights info:eu-repo/semantics/embargoedAccess
dc.identifier.doi https://doi.org/10.1021/jp306586f

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