Reactions of N2O and CO on neutral Rh10On clusters: a density functional study

Muman, V, Tennyson-Davies, A, Allegret, O and Addicoat, MA ORCID: https://orcid.org/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
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:	Number Type 10.1039/d3cp04929a DOI 1849054 Other
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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