Investigation of Formaldehyde Adsorption on B12n12, B6n6c12, B12n6c6, and C24 Nanocages: Density Functional Theory Calculations

In the last years monitoring of air pollutants become more important. Formaldehyde is one of these pollutants. It has been used in lots of purposes, but its toxic nature necessitates sensing and removing it from environment. In this work capture and/or sensing capabilities of B12N12, B6N6C12, B12N6C6, and C24 nanocages for formaldehyde are investigated. The calculations are conducted at the M06-2x/6-311g(d,p) level of Density Functional Theory. The structure and electronic properties of nanocages before and after formaldehyde adsorption, the adsorption energies are investigated and analyzed in detail. The changing of electronic properties and reactivity of nanocages are discussed. Hence, active regions of the nanocage are determined for increasing numbers of formaldehyde molecules. The results indicate that possibility of using B12N6C6 nanocage to sense formaldehyde in the environment.