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dc.contributor.authorDelarmelina, Maicon
dc.contributor.authorde Carneiro, José Walkimar M.
dc.contributor.authorCatlow, C. Richard A.
dc.contributor.authorBuehl, Michael
dc.date.accessioned2022-01-10T12:30:02Z
dc.date.available2022-01-10T12:30:02Z
dc.date.issued2022-02
dc.identifier.citationDelarmelina , M , de Carneiro , J W M , Catlow , C R A & Buehl , M 2022 , ' Design of CO 2 hydrogenation catalysts based on phosphane/borane frustrated Lewis pairs and xanthene-derived scaffolds ' , Catalysis Communications , vol. 162 , 106385 . https://doi.org/10.1016/j.catcom.2021.106385en
dc.identifier.issn1566-7367
dc.identifier.otherPURE: 277223236
dc.identifier.otherPURE UUID: 34dff70d-14cb-4c95-bc1b-0fa9f76c2ab1
dc.identifier.otherORCID: /0000-0002-1095-7143/work/105318177
dc.identifier.otherScopus: 85121979699
dc.identifier.otherWOS: 000793362300001
dc.identifier.urihttp://hdl.handle.net/10023/24621
dc.descriptionUK Catalysis Hub is kindly thanked for resources and support provided via our membership of the UK Catalysis Hub Consortium and funded by EPSRC grant: EP/R026939/1, EP/R026815/1, EP/R026645/1, EP/R027129/1, and EP/M013219/1. J.W.M.C. acknowledges financial support from FAPERJ (grants E-26/203.001/2017, E-26/010.101118/2018, and E-26010.001424/2019) and CNPq (grants 309080/2015-0 and 434955/2018-3). M.B. thanks the School of Chemistry in St Andrews and EaStCHEM for support.en
dc.description.abstractNew naphtho[2,1,8,7-klmn]xanthene and benzo[kl]xanthene-based intramolecular phosphane–borane frustrated Lewis pairs (FLPs) were investigated in catalyzed H2 activation and CO2 hydrogenation processes. According to DFT predictions at the B3LYP-D3 level, the presence of rigid scaffolds and increased P···B distances in the investigated FLPs lead to a remarkable drop in the energy barrier for CO2 hydrogenation (by up to 19.2 kcal mol−1, compared to the parent dimethylxanthene-based FLP). Furthermore, the energy differences between the transition states for H2 activation and CO2 hydrogenation are significantly reduced, making both processes feasible under relatively mild experimental conditions.
dc.language.isoeng
dc.relation.ispartofCatalysis Communicationsen
dc.rightsCopyright © 2021 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license.en
dc.subjectFrustrated Lewis pairen
dc.subjectXantheneen
dc.subjectCO2 hydrogenationen
dc.subjectFormic aciden
dc.subjectDFTen
dc.subjectQD Chemistryen
dc.subjectNDASen
dc.subject.lccQDen
dc.titleDesign of CO2 hydrogenation catalysts based on phosphane/borane frustrated Lewis pairs and xanthene-derived scaffoldsen
dc.typeJournal articleen
dc.description.versionPublisher PDFen
dc.contributor.institutionUniversity of St Andrews. School of Chemistryen
dc.contributor.institutionUniversity of St Andrews. EaSTCHEMen
dc.identifier.doihttps://doi.org/10.1016/j.catcom.2021.106385
dc.description.statusPeer revieweden


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