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 (H-2) treatment at high temperatures, with MXenes effectively working as two-step catalysts for the reverse water-gas shift reaction.
keywords
FINDING SADDLE-POINTS; 2-DIMENSIONAL MXENES; DIOXIDE CAPTURE; TRENDS; CO
subject category
Chemistry, Physical
authors
Morales-Salvador, R; Gouveia, JD; Morales-Garcia, A; Vines, F; Gomes, JRB; Illas, F
our authors
José Daniel Lago da Silva Neves Gouveia
Assistant Researcher
José R. B. Gomes
Principal ResearcherProjects
CICECO - Aveiro Institute of Materials (UIDB/50011/2020)
CICECO - Aveiro Institute of Materials (UIDP/50011/2020)
Modeling the synthesis of SILica materials VIA multiscale computer simulations (SILVIA)
acknowledgements
This work has been supported by the Spanish MICIUN/FEDER RTI2018-095460-B-I00 and Maria de Maeztu MDM2017-0767 grants and, in part, by the Generalitat de Catalunya 2017SGR13 grant, and by the project CICECO-Aveiro Institute of Materials, with Refs. UIDB/50011/2020 and UIDP/50011/2020, financed by national funds through the Fundacao para a Ciencia e a Tecnologia (FCT/MCTES) and co-financed by FEDER under the PT2020 Partnership Agreement. F.I. acknowledges additional support from the 2015 ICREA Academia Award for Excellence in University Research, A.M.-G. thanks the Spanish MICIUN for the Juan de la Cierva postdoctoral grant (IJCI-2017-31979), F.V. is thankful to Ministerio de Economia y Competitividad (MEC) for his Ramon y Cajal (RYC-2012-10129) research contract, and J.D.G. thanks project SILVIA with references PTDC/QUI-QFI/31002/2017 and CENTRO-01-0145FEDER-31002.