Screening of transition metal doped copper clusters for CO2 activation. Issue 38 (22nd September 2021)

• Record Type: Journal Article
• Authors: Szalay, Máté; Buzsáki, Dániel; Barabás, Júlia; Faragó, Endre; Janssens, Ewald; Nyulászi, László; Höltzl, Tibor
• Is Part Of: Physical chemistry chemical physics. Volume 23:Issue 38(2021)
• Page Start: 21738
• Page End: 21747
• Publication Date: 2021-09-22
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d1cp02220b
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : Activation of CO2 is the first step towards its reduction to more useful chemicals. Abstract : Activation of CO2 is the first step towards its reduction to more useful chemicals. Here we systematically investigate the CO2 activation mechanism on Cu3 X (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 Cu3 Sc, may be efficient catalysts for the carbon capture and utilization process.