Screening of transition metal doped copper clusters for CO2 activation

Activation of CO2 is the first step towards its reduction to more useful chemicals. Here we systematically investigate the CO2 activation mechanism on Cu3X (X is a first-row transition metal atom) using density functional theory computations. The CO2 adsorption energies and the activation mechanisms...

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Published inPhysical chemistry chemical physics : PCCP Vol. 23; no. 38; pp. 21738 - 21747
Main Authors Szalay, Máté, Buzsáki, Dániel, Barabás, Júlia, Faragó, Endre, Janssens, Ewald, Nyulászi, László, Höltzl, Tibor
Format Journal Article
LanguageEnglish
Published Cambridge Royal Society of Chemistry 06.10.2021
Subjects
Activation energy
Adsorption
Carbon dioxide
Carbon sequestration
Clusters
Copper
Density functional theory
Dopants
Electronegativity
Molecular orbitals
Regeneration
Titanium
Transition metals
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Summary:Activation of CO2 is the first step towards its reduction to more useful chemicals. Here we systematically investigate the CO2 activation mechanism on Cu3X (X is a first-row transition metal atom) using density functional theory computations. The CO2 adsorption energies and the activation mechanisms depend strongly on the selected dopant. The dopant electronegativity, the HOMO–LUMO gap and the overlap of the frontier molecular orbitals control the CO2 dissociation efficiency. Our calculations reveal that early transition metal-doped (Sc, Ti, V) clusters exhibit a high CO2 adsorption energy, a low activation barrier for its dissociation, and a facile regeneration of the clusters. Thus, early transition metal-doped copper clusters, particularly Cu3Sc, may be efficient catalysts for the carbon capture and utilization process.
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ISSN:1463-9076
1463-9084
DOI:10.1039/d1cp02220b