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ZENODO
Dataset . 2024
License: CC BY
Data sources: ZENODO
ZENODO
Dataset . 2024
License: CC BY
Data sources: Datacite
ZENODO
Dataset . 2024
License: CC BY
Data sources: Datacite
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Unveiling the mechanism of CO2 electroreduction to C1 and C2 products on ordered double transition metal MXenes.

Authors: Khanam, Romana; Dar, Manzoor Ahmad;

Unveiling the mechanism of CO2 electroreduction to C1 and C2 products on ordered double transition metal MXenes.

Abstract

we use rigorous first principles simulations to comprehensively screen and explore the CO2 reduction activity of twelve different two-dimensional ordered double transition metal MXenes. Our results indicate that all the twelve MXenes show metallic characteristics and can activate CO2 significantly with strong binding energy.The electronic structure analysis reveals the charge redistribution from MXene catalysts to the antibonding states of CO2 results in strong hybridization between CO2 orbitals and surface metal orbitals. The strong CO2 binding is further affirmed by the enhanced charge transfer from MXene to the adsorbed CO2 molecule. Simulations based on the free energy pathways show that Mo2TaC2 and Mo2TiC2 possess superior catalytic activity for conversion of CO2 to methanol and methane with very low limiting potential values of -0.35 and -0.39 V respectively where as Mo2TaC2 and Mo2VC2 were found to display excellent performance for ethanol formation with record low limiting potential of -0.32 V and -0.42 V respectively.

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
0
Average
Average
Average