Unveiling the critical role of p-d hybridization interaction in M13−nGan clusters on CO2 adsorption

[Display omitted] •Ga doped Cu, Pd, and Ag clusters are more stable than their pure metal analogues.•The activation of CO2 is well reflected by its structural parameters.•The empty σ orbital of CO2 is acceptor of electrons from d orbital of cluster.•The effective interaction is attributed to Ga’s p...

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