Please use this identifier to cite or link to this item:
http://hdl.handle.net/10773/35598
Title: | Carbon capture and usage by MXenes |
Author: | Morales-Salvador, Raul Gouveia, José D. Morales-García, Ángel Viñes, Francesc Gomes, José R. B. Illas, Francesc |
Keywords: | MXenes CO2 utilization heterogeneous catalysis reverse water gas shift density functional simulations kinetic phase diagrams |
Issue Date: | 24-Aug-2021 |
Publisher: | American Chemical Society |
Abstract: | Two-dimensional pristine M2X MXenes are proposed as highly active catalytic materials for carbon dioxide (CO2) greenhouse gas conversion into carbon monoxide (CO) on the basis of a multiscale modeling approach, coupling calculations carried out in the framework of density functional theory and newly developed kinetic phase diagrams. The extremely facile CO2 conversion into CO leaves the MXene surfaces partially covered by atomic oxygen, recovering its pristine nature by a posterior catalyst regeneration by hydrogen (H2) treatment at high temperatures, with MXenes effectively working as two-step catalysts for the reverse water–gas shift reaction. |
Peer review: | yes |
URI: | http://hdl.handle.net/10773/35598 |
DOI: | 10.1021/acscatal.1c02663 |
ISSN: | 2155-5435 |
Publisher Version: | https://pubs.acs.org/doi/10.1021/acscatal.1c02663 |
Appears in Collections: | CICECO - Artigos DQ - Artigos |
Files in This Item:
File | Description | Size | Format | |
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ACScatalCOCO2_authorversion.pdf | Author's version | 959.11 kB | Adobe PDF | View/Open |
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