DFT and QTAIM studies on the reduction of carbon monoxide by superalkalis

Carbon monoxide (CO) is a toxic gas molecule with no positive electron affinity, which makes it difficult to reduce it into CO¯. In this work, we perform density functional theory (DFT) and quantum theory of atoms in molecule (QTAIM) based studies on the interaction of CO molecule with superalkali (SA) clusters. Our findings suggest that this interaction results in SA(CO) complexes, which are stabilized by purely ionic as well as partially covalent bonds although their binding energy decreases with the increase in the size of SA clusters. In these ionic complexes, the electron is transferred from the SA cluster to the CO molecule. This suggests the single-electron reduction of the CO molecule by interacting with superalkalis. This work may offer some novel insights into the detection and reduction of stable CO molecule and related systems.