Please use this identifier to cite or link to this item:
https://dipositint.ub.edu/dspace/handle/2445/194996
Title: | Supported Molybdenum Carbide Nanoparticles as an Excellent Catalyst for CO2 Hydrogenation |
Author: | Figueras, Marc Gutiérrez, Ramon A. Viñes Solana, Francesc Ramirez, Pedro J. Rodríguez, José A. Illas i Riera, Francesc |
Keywords: | Hidrogenació Compostos de carboni Dissociació (Química) Hydrogenation Carbon compounds Dissociation |
Issue Date: | 6-Aug-2021 |
Publisher: | American Chemical Society |
Abstract: | Experiments under controlled conditions show that MoCx nanoclusters supported on an inert Au(111) support are efficient catalysts for CO2 conversion, although with a prominent role of stoichiometry. In particular, C-deficient nanoparticles directly dissociate CO2 and rapidly become deactivated. On the contrary, nearly stoichiometric nanoparticles reversibly adsorb/desorb CO2 and, after exposure to hydrogen, CO2 converts predominantly to CO with a significant amount of methanol and no methane or other alkanes as reaction products. The apparent activation energy for this process (14 kcal/mol) is smaller than that corresponding to bulk δ-MoC (17 kcal/mol) or a Cu(111) benchmark system (25 kcal/mol). This trend reflects the superior ability of MoC1.1/Au(111) to bind and dissociate CO2. Model calculations carried out in the framework of density functional theory provide insights into the underlying mechanism suggesting that CO2 hydrogenation on the hydrogen-covered stoichiometric MoCx nanoparticles supported on Au(111) proceeds mostly under an Eley-Rideal mechanism. The influence of the Au(111) is also analyzed and proven to have a role on the final reaction energy but almost no effect on the activation energy and transition state structure of the analyzed reaction pathways. |
Note: | Reproducció del document publicat a: https://doi.org/10.1021/acscatal.1c01738 |
It is part of: | ACS Catalysis, 2021, vol. 11, num. 15, p. 9679-9687 |
URI: | http://hdl.handle.net/2445/194996 |
Related resource: | https://doi.org/10.1021/acscatal.1c01738 |
ISSN: | 2155-5435 |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
713936.pdf | 4.9 MB | Adobe PDF | View/Open |
This item is licensed under a Creative Commons License