Issue 18, 2025

Theoretical analysis of the characteristics of a BeMgCu4 cluster and its implications for CO2 activation

Abstract

Research into the structure and properties of heteronuclear alkaline earth metal clusters is far less enthusiastic than that for transition metals. Herein, we have modeled a fully exposed heteronuclear all-metallic cluster, C4v-BeMgCu4, using quantum chemical calculations. Wherein, the four copper atoms are laid on the equatorial plane for two different alkaline earth metals, Be and Mg. Octahedral C4v-BeMgCu4 is proven to be a thermodynamically and dynamically stable global minimum structure by various analysis strategies and it possesses naked anisotropic non-frustrated Lewis pairs. Simultaneously, the three different constituent metals, Be, Mg and Cu, all contribute to the multi-site synergistic activation of CO2 and the Be–Cu–Cu face site enables the oriented adsorption of CO2.

Graphical abstract: Theoretical analysis of the characteristics of a BeMgCu4 cluster and its implications for CO2 activation

Supplementary files

Article information

Article type
Paper
Submitted
13 Feb 2025
Accepted
07 Apr 2025
First published
16 Apr 2025

New J. Chem., 2025,49, 7546-7552

Theoretical analysis of the characteristics of a BeMgCu4 cluster and its implications for CO2 activation

L. Yan, X. Liu, Y. Huang, X. Wu, X. Wang and Z. Su, New J. Chem., 2025, 49, 7546 DOI: 10.1039/D5NJ00619H

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