Effect of nanostructuring on the interaction of CO2 with molybdenum carbide nanoparticles
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 moly...
| Autores: | , , , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión aceptada para publicación |
| Fecha de publicación: | 2022 |
| País: | España |
| Institución: | Universidad de Barcelona |
| Repositorio: | Dipòsit Digital de la UB |
| OAI Identifier: | oai:diposit.ub.edu:2445/193626 |
| Acceso en línea: | https://hdl.handle.net/2445/193626 |
| Access Level: | acceso abierto |
| Palabra clave: | Adsorció Dissociació (Química) Diòxid de carboni Adsorption Dissociation Carbon dioxide |
| Sumario: | 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. |
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