Comparative study of CO adsorption on Au, Cu, MoO2 and MoS2 2D nanoparticles
dc.contributor.author | Ngom, N. | |
dc.contributor.author | Etindele, A.J. | |
dc.contributor.author | Andriambelaza, Noeliarinala Felana | |
dc.contributor.author | Chetty, Nithaya | |
dc.contributor.author | Wakata, A.S. | |
dc.contributor.author | Kenmoe, S. | |
dc.date.accessioned | 2025-05-26T12:38:31Z | |
dc.date.available | 2025-05-26T12:38:31Z | |
dc.date.issued | 2024-11 | |
dc.description | SUPPLEMENTARY FILE: MMC S1. Comparison of selected structural parameters of the clusters obtained with Quantum Espresso and Gaussian16. | |
dc.description.abstract | This study focuses on a comparative analysis of the electronic properties of triangular, irregular hexagonal, and octagonal 2D nanoparticles containing 10, 12, and 14 motifs, made of Au, Cu, MoO2, and MoS2. The investigation was carried out using density functional theory. The formation energies and vibrational frequencies demonstrate that the 2D nanostructure configurations can exist as stable structures. Edge atoms with lower coordination numbers than central atoms, are the preferred sites for CO adsorption. Using orbital-weighting dual descriptors calculated from Fukui functions enabled the identification of a majority nucleophilic attack sites in Au and Cu nanoparticles, while MoO2 and MoS2-based nanoparticles present almost as many electrophilic sites as nucleophilic sites. The charge transferred between the nanostructures and the CO molecule and the redistribution of the projected density of states were used to assess the strength of interfacial bonds and the nature of the fundamental interaction involved in the bonding. | |
dc.description.department | Physics | |
dc.description.librarian | om2025 | |
dc.description.sdg | SDG-09: Industry, innovation and infrastructure | |
dc.description.sdg | SDG-13: Climate action | |
dc.description.sponsorship | Centre for High Performance Computing (CHPC) South Africa and Open Access Publication Fund of the University of Duisburg-Essen. | |
dc.description.uri | https://www.elsevier.com/locate/comptc | |
dc.identifier.citation | Ngom, N., Etindele, A.J., Andriambelaza, N.F., et al. 2024. 'Comparative study of CO adsorption on Au, Cu, MoO2 and MoS2 2D nanoparticles', vol. 1241, art. 114877, pp. 1-9, doi : 10.1016/j.comptc.2024.114877. | |
dc.identifier.issn | 2210-271X (print) | |
dc.identifier.issn | 2210-2728 (online) | |
dc.identifier.other | 10.1016/j.comptc.2024.114877 | |
dc.identifier.uri | http://hdl.handle.net/2263/102519 | |
dc.language.iso | en | |
dc.publisher | Elsevier | |
dc.rights | © 2024 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/). | |
dc.subject | 2D nanoparticles | |
dc.subject | Density functional theory (DFT) | |
dc.subject | Carbon monoxide (CO) | |
dc.subject | Adsorption | |
dc.subject | Reactivity descriptiors | |
dc.subject | Charge transfer | |
dc.subject | Gold (Au) | |
dc.subject | Copper (Cu) | |
dc.subject | Molybdenum dioxide (MoO2) | |
dc.subject | Molybdenum disulfide (MoS2) | |
dc.subject | Morphology | |
dc.subject | Size | |
dc.title | Comparative study of CO adsorption on Au, Cu, MoO2 and MoS2 2D nanoparticles | |
dc.type | Article |
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