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dc.contributor.authorFina, Federica
dc.contributor.authorCallear, Samantha
dc.contributor.authorCarins, George Michael
dc.contributor.authorIrvine, John Thomas Sirr
dc.date.accessioned2016-03-23T00:01:00Z
dc.date.available2016-03-23T00:01:00Z
dc.date.issued2015-04-14
dc.identifier179180263
dc.identifierf34b1b4d-650f-4882-864b-2a6c25c3ba08
dc.identifier84927732714
dc.identifier000353176100043
dc.identifier.citationFina , F , Callear , S , Carins , G M & Irvine , J T S 2015 , ' Structural investigation of graphitic carbon nitride via XRD and neutron diffraction ' , Chemistry of Materials , vol. 27 , no. 7 , pp. 2612-2618 . https://doi.org/10.1021/acs.chemmater.5b00411en
dc.identifier.issn0897-4756
dc.identifier.otherORCID: /0000-0003-2594-350X/work/31348248
dc.identifier.otherORCID: /0000-0002-8394-3359/work/68280802
dc.identifier.urihttps://hdl.handle.net/10023/8464
dc.descriptionWe thank EPSRC for support through the EPSRC/NSF chemistry programme and the Royal Society for a Wolfson Merit award.en
dc.description.abstractGraphitic carbon nitride (g-C3N4) has, since 2009, attracted great attention for its activity as a visible-light-active photocatalyst for hydrogen evolution. Since it was synthesized in 1834, g-C3N4 has been extensively studied both catalytically and structurally. Although its 2D structure seems to have been solved, its 3D crystal structure has not yet been confirmed. This study attempts to solve the 3D structure of graphitic carbon nitride by means of X-ray diffraction and of neutron scattering. Initially, various structural models are considered and their XRD patterns compared to the measured one. After selecting possible candidates as g-C3N4 structure, neutron scattering is employed to identify the best model that describes the 3D structure of graphitic carbon nitride. Parallel chains of tri-s-triazine units organized in layers with an A–B stacking motif are found to describe the structure of the synthesized graphitic carbon nitride well. A misalignment of the layers is favorable because of the decreased π–π repulsive interlayer interactions.
dc.format.extent703304
dc.format.extent746751
dc.language.isoeng
dc.relation.ispartofChemistry of Materialsen
dc.subjectQD Chemistryen
dc.subjectNDASen
dc.subject.lccQDen
dc.titleStructural investigation of graphitic carbon nitride via XRD and neutron diffractionen
dc.typeJournal articleen
dc.contributor.sponsorThe Royal Societyen
dc.contributor.sponsorEPSRCen
dc.contributor.sponsorEPSRCen
dc.contributor.institutionUniversity of St Andrews. School of Chemistryen
dc.contributor.institutionUniversity of St Andrews. EaSTCHEMen
dc.identifier.doi10.1021/acs.chemmater.5b00411
dc.description.statusPeer revieweden
dc.date.embargoedUntil2016-03-23
dc.identifier.urlhttp://pubs.acs.org/doi/suppl/10.1021/acs.chemmater.5b00411en
dc.identifier.grantnumberWRMA 2012/R2en
dc.identifier.grantnumberEP/H004130/1en
dc.identifier.grantnumberEP/I038950/1en


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