Please use this identifier to cite or link to this item:
http://hdl.handle.net/2445/192735
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Keyhanian, Masoomeh | - |
dc.contributor.author | Farmanzadeh, David | - |
dc.contributor.author | Morales García, Ángel | - |
dc.contributor.author | Illas i Riera, Francesc | - |
dc.date.accessioned | 2023-01-27T14:17:43Z | - |
dc.date.available | 2023-03-15T06:10:24Z | - |
dc.date.issued | 2022-03-15 | - |
dc.identifier.issn | 2050-7488 | - |
dc.identifier.uri | http://hdl.handle.net/2445/192735 | - |
dc.description.abstract | A density functional theory-based study was performed to investigate the stability of single-atom catalysts (SACs) over a series of O-terminated MXenes with the stoichiometry of M2CO2. Accordingly, we selected the first-row transition metals as adatoms and nine MXene surfaces as supports. From a thermodynamic viewpoint, the stability of the resulting SACs is favorable for all combinations between adatoms and MXenes. However, the adatoms tend to cluster together to a rather low energy barrier, promoting diffusion, which significantly affects their stability. The present systematic study showed that Sc@ and Ti@M2CO2 are the most feasible SACs because of their high metal-support interaction, low tendency to form metal clusters and high diffusion barriers. The present results can be useful to experimentalists aimed at synthesizing SACs based on MXenes. | - |
dc.format.extent | 10 p. | - |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | Royal Society of Chemistry | - |
dc.relation.isformatof | Versió postprint del document publicat a: https://doi.org/10.1039/D1TA10252D | - |
dc.relation.ispartof | Journal of Materials Chemistry A, 2022, vol. 10, p. 8846-8855 | - |
dc.relation.uri | https://doi.org/10.1039/D1TA10252D | - |
dc.rights | (c) Keyhanian, Masoomeh et al., 2022 | - |
dc.source | Articles publicats en revistes (Ciència dels Materials i Química Física) | - |
dc.subject.classification | Catalitzadors | - |
dc.subject.classification | Teoria del funcional de densitat | - |
dc.subject.classification | Metalls de transició | - |
dc.subject.other | Catalysts | - |
dc.subject.other | Density functionals | - |
dc.subject.other | Transition metals | - |
dc.title | Effect of oxygen termination on the interaction of first row transition metals with M2C MXenes and the feasibility of single-atom catalysts | - |
dc.type | info:eu-repo/semantics/article | - |
dc.type | info:eu-repo/semantics/acceptedVersion | - |
dc.identifier.idgrec | 724845 | - |
dc.date.updated | 2023-01-27T14:17:44Z | - |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
Appears in Collections: | Articles publicats en revistes (Institut de Química Teòrica i Computacional (IQTCUB)) Articles publicats en revistes (Ciència dels Materials i Química Física) |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
724845.pdf | 1.39 MB | Adobe PDF | View/Open |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.