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http://hdl.handle.net/2445/193626
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DC Field | Value | Language |
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dc.contributor.author | Jiménez-Orozco, Carlos | - |
dc.contributor.author | Figueras, Marc | - |
dc.contributor.author | Flórez, Elizabeth | - |
dc.contributor.author | Viñes Solana, Francesc | - |
dc.contributor.author | Rodriguez, José A. | - |
dc.contributor.author | Illas i Riera, Francesc | - |
dc.date.accessioned | 2023-02-14T18:38:28Z | - |
dc.date.available | 2023-06-18T05:10:28Z | - |
dc.date.issued | 2022-06-18 | - |
dc.identifier.issn | 1463-9076 | - |
dc.identifier.uri | http://hdl.handle.net/2445/193626 | - |
dc.description.abstract | Transition metal carbides are increasingly used as catalysts for the transformation of CO<sub>2</sub> into useful chemicals. Recently, the effect of nanostructuring of such carbides has started to gain relevance in tailoring their catalytic capabilities. Catalytic materials based on molybdenum carbide nanoparticles (MoC<sub>y</sub>) have shown a remarkable ability to bind CO<sub>2</sub> at room temperature and to hydrogenate it into oxygenates or light alkanes. However, the involved chemistry is largely unknown. In the present work, a systematic computational study is presented aiming to elucidate the chemistry behind the bonding of CO<sub>2</sub> with a representative set of MoC<sub>y</sub> nanoparticles of increasing size, including stoichiometric and non-stoichiometric cases. The obtained results provide clear trends to tune the catalytic activity of these systems and to move towards more efficient CO<sub>2</sub> transformation processes. | - |
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/D2CP01143C | - |
dc.relation.ispartof | Physical Chemistry Chemical Physics, 2022, vol. 24, p. 16556-16565 | - |
dc.relation.uri | https://doi.org/10.1039/D2CP01143C | - |
dc.rights | (c) Jiménez-Orozco, Carlos et al., 2022 | - |
dc.source | Articles publicats en revistes (Ciència dels Materials i Química Física) | - |
dc.subject.classification | Adsorció | - |
dc.subject.classification | Dissociació (Química) | - |
dc.subject.classification | Diòxid de carboni | - |
dc.subject.other | Adsorption | - |
dc.subject.other | Dissociation | - |
dc.subject.other | Carbon dioxide | - |
dc.title | Effect of nanostructuring on the interaction of CO2 with molybdenum carbide nanoparticles | - |
dc.type | info:eu-repo/semantics/article | - |
dc.type | info:eu-repo/semantics/acceptedVersion | - |
dc.identifier.idgrec | 726735 | - |
dc.date.updated | 2023-02-14T18:38:28Z | - |
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 | |
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726735.pdf | 62.6 MB | Adobe PDF | View/Open |
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