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Muman, V., Tennyson-Davies, A., Allegret, O. and Addicoat, M.A. 
ORCID: 0000-0002-5406-7927,
2024.
Reactions of N2O and CO on neutral Rh10On clusters: a density functional study.
Physical Chemistry Chemical Physics, 26 (3), pp. 2218-2227.
ISSN 1463-9076
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Abstract
Density functional theory calculations were performed to identify product, reactant and intermediate dissociative/associative structures for the oxygen abstraction and addition reactions: Rh10On + CO → Rh10On−1 + CO2, n = 1–5 and Rh10On + N2O → Rh10On+1 + N2, n = 0–4 reactions. In the case of the oxygen abstraction reactions, the energetics of the reaction path were very similar in energy regardless of the number of oxygen atoms on the Rh10On cluster, whereas for the addition of oxygen to the Rh10On cluster, the reaction was found to become significantly less exothermic with each successive addition of oxygen.
| Item Type: | Journal article | ||||||
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| Publication Title: | Physical Chemistry Chemical Physics | ||||||
| Creators: | Muman, V., Tennyson-Davies, A., Allegret, O. and Addicoat, M.A. | ||||||
| Publisher: | Royal Society of Chemistry | ||||||
| Date: | 21 January 2024 | ||||||
| Volume: | 26 | ||||||
| Number: | 3 | ||||||
| ISSN: | 1463-9076 | ||||||
| Identifiers: |
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| Rights: | © the Owner Societies 2023 This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. | ||||||
| Divisions: | Schools > School of Science and Technology | ||||||
| Record created by: | Jeremy Silvester | ||||||
| Date Added: | 03 Jan 2024 09:27 | ||||||
| Last Modified: | 13 Mar 2024 12:27 | ||||||
| URI: | https://irep.ntu.ac.uk/id/eprint/50601 |
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