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Design of CO2 hydrogenation catalysts based on phosphane/borane frustrated Lewis pairs and xanthene-derived scaffolds

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Delarmelina_2022_CC_FLP_CC.pdf (1.521Mb)
Date
02/2022
Author
Delarmelina, Maicon
de Carneiro, José Walkimar M.
Catlow, C. Richard A.
Buehl, Michael
Keywords
Frustrated Lewis pair
Xanthene
CO2 hydrogenation
Formic acid
DFT
QD Chemistry
NDAS
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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.
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
Publication
Catalysis Communications
Status
Peer reviewed
DOI
https://doi.org/10.1016/j.catcom.2021.106385
ISSN
1566-7367
Type
Journal article
Rights
Copyright © 2021 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license.
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.
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  • University of St Andrews Research
URI
http://hdl.handle.net/10023/24621

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