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

Delarmelina, Maicon ORCID: https://orcid.org/0000-0002-6414-552X, Carneiro, José Walkimar de M., Catlow, C. Richard A. ORCID: https://orcid.org/0000-0002-1341-1541 and Bühl, Michael 2022. Design of CO2 hydrogenation catalysts based on phosphane/borane frustrated Lewis pairs and xanthene-derived scaffolds. Catalysis Communications 162 , 106385. 10.1016/j.catcom.2021.106385

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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.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Advanced Research Computing @ Cardiff (ARCCA) Cardiff Catalysis Institute (CCI) Chemistry
Additional Information:	This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).
Publisher:	Elsevier
ISSN:	1566-7367
Funders:	EPSRC
Date of First Compliant Deposit:	25 January 2022
Date of Acceptance:	22 December 2021
Last Modified:	02 Aug 2024 13:14
URI:	https://orca.cardiff.ac.uk/id/eprint/146900

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