Carbon Capture and Usage by MXenes
authors Morales-Salvador, R; Gouveia, JD; Morales-Garcia, A; Vines, F; Gomes, JRB; Illas, F
nationality International
journal ACS CATALYSIS
author keywords MXenes; CO2 utilization; heterogeneous catalysis; reverse water gas shift; density functional simulations; kinetic phase diagrams
keywords FINDING SADDLE-POINTS; 2-DIMENSIONAL MXENES; DIOXIDE CAPTURE; TRENDS; CO
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.
publisher AMER CHEMICAL SOC
issn 2155-5435
year published 2021
volume 11
issue 17
beginning page 11248
ending page 11255
digital object identifier (doi) 10.1021/acscatal.1c02663
web of science category 8
subject category Chemistry, Physical
unique article identifier WOS:000693621800050
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journal analysis (jcr 2019):
journal impact factor 12.35
5 year journal impact factor 12.741
category normalized journal impact factor percentile 92.767
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