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Design of CO2 hydrogenation catalysts based on phosphane/borane frustrated Lewis pairs and xanthene-derived scaffolds
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dc.contributor.author | Delarmelina, Maicon | |
dc.contributor.author | de Carneiro, José Walkimar M. | |
dc.contributor.author | Catlow, C. Richard A. | |
dc.contributor.author | Buehl, Michael | |
dc.date.accessioned | 2022-01-10T12:30:02Z | |
dc.date.available | 2022-01-10T12:30:02Z | |
dc.date.issued | 2022-02 | |
dc.identifier | 277223236 | |
dc.identifier | 34dff70d-14cb-4c95-bc1b-0fa9f76c2ab1 | |
dc.identifier | 85121979699 | |
dc.identifier | 000793362300001 | |
dc.identifier.citation | Delarmelina , 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.2021.106385 | en |
dc.identifier.issn | 1566-7367 | |
dc.identifier.other | ORCID: /0000-0002-1095-7143/work/105318177 | |
dc.identifier.uri | https://hdl.handle.net/10023/24621 | |
dc.description | UK 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.abstract | New 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.format.extent | 1595385 | |
dc.language.iso | eng | |
dc.relation.ispartof | Catalysis Communications | en |
dc.subject | Frustrated Lewis pair | en |
dc.subject | Xanthene | en |
dc.subject | CO2 hydrogenation | en |
dc.subject | Formic acid | en |
dc.subject | DFT | en |
dc.subject | QD Chemistry | en |
dc.subject | NDAS | en |
dc.subject.lcc | QD | en |
dc.title | Design of CO2 hydrogenation catalysts based on phosphane/borane frustrated Lewis pairs and xanthene-derived scaffolds | en |
dc.type | Journal article | en |
dc.contributor.institution | University of St Andrews. School of Chemistry | en |
dc.contributor.institution | University of St Andrews. EaSTCHEM | en |
dc.identifier.doi | 10.1016/j.catcom.2021.106385 | |
dc.description.status | Peer reviewed | en |
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