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: | Professional Services > Advanced Research Computing @ Cardiff (ARCCA) Research Institutes & Centres > Cardiff Catalysis Institute (CCI) Schools > 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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