Comparative study of CO adsorption on Au, Cu, MoO2 and MoS2 2D nanoparticles

dc.contributor.authorNgom, N.
dc.contributor.authorEtindele, A.J.
dc.contributor.authorAndriambelaza, Noeliarinala Felana
dc.contributor.authorChetty, Nithaya
dc.contributor.authorWakata, A.S.
dc.contributor.authorKenmoe, S.
dc.date.accessioned2025-05-26T12:38:31Z
dc.date.available2025-05-26T12:38:31Z
dc.date.issued2024-11
dc.descriptionSUPPLEMENTARY FILE: MMC S1. Comparison of selected structural parameters of the clusters obtained with Quantum Espresso and Gaussian16.
dc.description.abstractThis 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.departmentPhysics
dc.description.librarianom2025
dc.description.sdgSDG-09: Industry, innovation and infrastructure
dc.description.sdgSDG-13: Climate action
dc.description.sponsorshipCentre for High Performance Computing (CHPC) South Africa and Open Access Publication Fund of the University of Duisburg-Essen.
dc.description.urihttps://www.elsevier.com/locate/comptc
dc.identifier.citationNgom, 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.issn2210-271X (print)
dc.identifier.issn2210-2728 (online)
dc.identifier.other10.1016/j.comptc.2024.114877
dc.identifier.urihttp://hdl.handle.net/2263/102519
dc.language.isoen
dc.publisherElsevier
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.subject2D nanoparticles
dc.subjectDensity functional theory (DFT)
dc.subjectCarbon monoxide (CO)
dc.subjectAdsorption
dc.subjectReactivity descriptiors
dc.subjectCharge transfer
dc.subjectGold (Au)
dc.subjectCopper (Cu)
dc.subjectMolybdenum dioxide (MoO2)
dc.subjectMolybdenum disulfide (MoS2)
dc.subjectMorphology
dc.subjectSize
dc.titleComparative study of CO adsorption on Au, Cu, MoO2 and MoS2 2D nanoparticles
dc.typeArticle

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