BN Nanoflake for Hazardous SO2 Gas Capturing: DFT Study

Abstract

Density functional theory (DFT) calculations were performed to investigate an idea of employing boron nitride (BN) nanoflake for hazardous SO2 gas capturing process regarding the gas pollutant problems of environmental issues. To do this, a representative model of hydrogen capped B12N12 coronene-like surface was considered for such a gas capturing process. Two starting positions were chosen for SO2 gas, once perpendicularly locating the S side of SO2 towards the BN surface to form the S@BN model and once more perpendicularly locating the O side of SO2 towards the BN surface to form the O@BN model. All singular and complex models were optimized to achieve the minimized energy structures, which were all confirmed by avoiding imaginary frequencies. Subsequently, molecular descriptors were achieved to discuss the problem of this work. The results indicated significant impacts of SO2@BN complex formation on the molecular properties, in which the levels energies of molecular orbitals were detected such impacts. Total energies and adsorption energies were meaningful for both complex formations with better O@BN model formation than S@BN one. Consequently, the investigated SO2@BN complex system could be proposed for further investigating such activities of pollutant gas sensing and removal regarding the environmental issues.