Journal
ACS CATALYSIS
Volume 11, Issue 17, Pages 11248-11255Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acscatal.1c02663
Keywords
MXenes; CO2 utilization; heterogeneous catalysis; reverse water gas shift; density functional simulations; kinetic phase diagrams
Categories
Funding
- Spanish MICIUN/FEDER [RTI2018-095460-B-I00]
- Maria de Maeztu [MDM2017-0767]
- Generalitat de Catalunya [2017SGR13]
- CICECO-Aveiro Institute of Materials [UIDB/50011/2020, UIDP/50011/2020]
- Fundacao para a Ciencia e a Tecnologia (FCT/MCTES)
- FEDER
- 2015 ICREA Academia Award for Excellence in University Research
- Spanish MICIUN [IJCI-2017-31979]
- Ministerio de Economia y Competitividad (MEC) [RYC-2012-10129]
- SILVIA [PTDC/QUI-QFI/31002/2017, CENTRO-01-0145FEDER-31002]
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Two-dimensional pristine M2X MXenes are proposed as highly active catalytic materials for carbon dioxide (CO2) greenhouse gas conversion into carbon monoxide (CO) using a multiscale modeling approach. MXene surfaces are partially covered by atomic oxygen during the CO2 conversion, which can be recovered by hydrogen treatment at high temperatures, functioning effectively as two-step catalysts for the reverse water-gas shift reaction.
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.
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