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

Delarmelina, Maicon; Carneiro, Jose Walkimar de M; Catlow, C Richard A; Buhl, Michael; (2022) Design of CO2 hydrogenation catalysts based on phosphane/borane frustrated Lewis pairs and xanthene-derived scaffolds. Catalysis Communications , 162 , Article 106385. 10.1016/j.catcom.2021.106385. Green open access

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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.

Type: Article
Title: Design of CO2 hydrogenation catalysts based on phosphane/borane frustrated Lewis pairs and xanthene-derived scaffolds
Open access status: An open access version is available from UCL Discovery
DOI: 10.1016/j.catcom.2021.106385
Publisher version: https://doi.org/10.1016/j.catcom.2021.106385
Language: English
Additional information: © 2021 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).
Keywords: Frustrated Lewis pair, Xanthene, CO2 hydrogenation, Formic acid, DFT
UCL classification: UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL
URI: https://discovery.ucl.ac.uk/id/eprint/10151873
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