Adsorption and activation of CO2 on a Au19Pt subnanometer cluster in aqueous environment

We employ ab initio density functional theory based method to investigate the ability of a subnanometer bimetallic Au19Pt cluster to adsorb and activate a CO2 molecule in an aqueous electrochemical environment. We find that, in water, Au19Pt gets negatively charged at zero bias and selectively promotes the adsorption and activation of the CO2 molecule via electron transfer and through the hybridization of oxygen p-orbitals and partially filled platinum d-orbitals. Notably, Pt acts as a collector of negative charge and behaves as a CO2-activating single-atom catalyst embedded within a robust Au-20-like framework, thus suggesting Au19Pt as a potential candidate for CO2 mitigation.

Automated summary

Using ab initio density functional theory, we investigated the ability of a subnanometer bimetallic Au19Pt cluster to adsorb and activate CO2 molecules in an aqueous electrochemical environment. Our study revealed that, in water, Au19Pt obtains a negative charge and selectively promotes the adsorption and activation of CO2 through electron transfer and hybridization of oxygen p-orbitals and partially filled platinum d-orbitals. Remarkably, Pt acts as a collector of negative charge and behaves as a CO2-activating single-atom catalyst embedded within a robust Au-20-like framework, suggesting the potential of Au19Pt as a candidate for CO2 mitigation.