Design of CO2 hydrogenation catalysts based on phosphane/borane frustrated Lewis pairs and xanthene-derived scaffolds
Design of CO2 hydrogenation catalysts based on phosphane/borane frustrated Lewis pairs and xanthene-derived scaffolds
Authors (4): M. Delarmelina, J. W. D. M. Carneiro, C. R. A. Catlow, M. Bühl
Themes: Water-Energy
DOI: 10.1016/j.catcom.2021.106385
Citations: 7
Pub type: journal-article
Pub year: 2022

Publisher: Elsevier BV

Issue:

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Publication date(s): 2022/02 (online)

Pages: 106385

Volume: 162 Issue:

Journal: Catalysis Communications

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URL: http://dx.doi.org/10.1016/j.catcom.2021.106385

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.

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1-s2.0-S1566736721001084-mmc1.pdf Supl. data file (document)... 2022


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