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dc.contributor.authorForse, Alexander
dc.contributor.authorGriffin, John
dc.contributor.authorPresser, V
dc.contributor.authorGogotsi, Y
dc.contributor.authorGrey, Clare
dc.date.accessioned2016-03-29T09:20:19Z
dc.date.available2016-03-29T09:20:19Z
dc.date.issued2014-04-10
dc.identifier.citationForse et al. Journal of Physical Chemistry C (2014) Vol. 118 Issue 14, pp. 7508–7514. doi: 10.1021/jp502387x
dc.identifier.issn1932-7447
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/254680
dc.description.abstractNuclear magnetic resonance (NMR) spectroscopy is increasingly being used to study the adsorption of molecules in porous carbons, a process which underpins applications ranging from electrochemical energy storage to water purification. Here we present density functional theory (DFT) calculations of the nucleus-independent chemical shift (NICS) near various sp2-hybridized carbon fragments to explore the structural factors that may affect the resonance frequencies observed for adsorbed species. The domain size of the delocalized electron system affects the calculated NICSs, with larger domains giving rise to larger chemical shieldings. In slit pores, overlap of the ring current effects from the pore walls is shown to increase the chemical shielding. Finally, curvature in the carbon sheets is shown to have a significant effect on the NICS. The trends observed are consistent with existing NMR results as well as new spectra presented for an electrolyte adsorbed on carbide-derived carbons prepared at different temperatures.
dc.description.sponsorshipA.C.F., J.M.G., and C.P.G. acknowledge the Sims Scholarship (A.C.F.), EPSRC (via the Supergen consortium; J.M.G.), and the EU ERC (via an Advanced Fellowship to C.P.G.) for funding. CDC synthesis at Drexel University was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under Award #ER46473. V.P. acknowledges funding from the German Federal Ministry for Research and Education (BMBF) in support of the nanoEES3D project (Award 03EK3013) as part of the strategic funding initiative energy storage framework and thanks Prof. Eduard Arzt (INM) for his continuing support. Mohamed Shamma and Boris Dyatkin (Drexel University) are thanked for their support in the synthesis of CDC material. DFT calculations were performed using the Darwin Supercomputer of the University of Cambridge High Performance Computing Service, provided by Dell Inc. using Strategic Research Infrastructure Funding from the Higher Education Funding Council for England and funding from the Science and Technology Facilities Council.
dc.languageEnglish
dc.language.isoen
dc.publisherAmerican Chemical Society (ACS)
dc.titleRing current effects: Factors affecting the NMR chemical shift of molecules adsorbed on porous carbons
dc.typeArticle
dc.description.versionThis is the author accepted manuscript. The final version is available from the American Chemical Society via http://dx.doi.org/10.1021/jp502387x
prism.endingPage7514
prism.publicationDate2014
prism.publicationNameJournal of Physical Chemistry C
prism.startingPage7508
prism.volume118
dc.rioxxterms.funderEPSRC
dc.rioxxterms.funderSTFC
rioxxterms.versionofrecord10.1021/jp502387x
rioxxterms.licenseref.urihttp://www.rioxx.net/licenses/all-rights-reserved
rioxxterms.licenseref.startdate2014-03-14
dc.contributor.orcidForse, Alexander [0000-0001-9592-9821]
dc.contributor.orcidGrey, Clare [0000-0001-5572-192X]
dc.identifier.eissn1932-7455
rioxxterms.typeJournal Article/Review
pubs.funder-project-idEngineering and Physical Sciences Research Council (EP/L019469/1)
cam.issuedOnline2014-03-28


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