Associative vs. dissociative binding of CO2 on M4 transition metal clusters

Sherif, S, Velmurugan, BA, Abbas, N, Shaikh, M and Addicoat, MA ORCID: https://orcid.org/0000-0002-5406-7927, 2025. Associative vs. dissociative binding of CO2 on M4 transition metal clusters. Physical Chemistry Chemical Physics. ISSN 1463-9076

Preview

Text 2550439_Addicoat.pdf - Published version Download (1MB) | Preview

Abstract

Density functional theory calculations were performed to determine reaction paths for the reaction of CO2 with M4 transition metal clusters (M = Nb, Mo, Ru, Rh, Pd, Ag, Pt). Geometries incorporating associatively bound (CO2), partly dissociated (O + CO) and fully dissociated (O + C + O) carbon dioxide were identified for all clusters except Ag4. Nb4 and Mo4 are likely to dissociate CO2 fully. For Ru4, both partly and fully dissociative geometries were competitive, while Rh4, Pd4 and Pt4 activate CO2 without breaking either CO bond. Ag4 was found to interact only minimally with CO2. The change in νbend, the energy of the CO2 πu orbital in the physisorbed M4CO2 capture species and the charge transfer to the CO2 molecule, q(CO2), in the first transition state were found to correlate with the eventual fate of the CO2 molecule.

Item Type:	Journal article
Publication Title:	Physical Chemistry Chemical Physics
Creators:	Sherif, S., Velmurugan, B.A., Abbas, N., Shaikh, M. and Addicoat, M.A.
Publisher:	Royal Society of Chemistry (RSC)
Date:	9 December 2025
ISSN:	1463-9076
Identifiers:	Number Type 10.1039/D5CP03419A DOI 2550439 Other
Rights:	© the Owner Societies 2025. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Divisions:	Schools > School of Science and Technology
Record created by:	Melissa Cornwell
Date Added:	06 Jan 2026 15:13
Last Modified:	06 Jan 2026 15:13
URI:	https://irep.ntu.ac.uk/id/eprint/54930

Actions (login required)

Edit View

Statistics

Views

Downloads