Theoretical investigation of ozone adsorption on metal free element doped boron nitride monolayers

Abstract

Ozone in the troposphere poses significant environmental and health risks, contributing to global warming and being linked to respiratory diseases, making it critical to find effective methods to remove ozone from the atmosphere. This study investigates the adsorption of ozone on boron nitride (BN) monolayers doped with metal-free elements, specifically carbon, silicon, oxygen, and phosphorus, using first-principles calculations based on Density Functional Theory (DFT). Our results showed that ozone adsorbed on boron nitride doped with carbon exhibited physisorption and had an adsorption energy of −0.272 eV. Ozone adsorbed on silicon-doped boron nitride dissociated into an oxygen atom and an O₂ molecule and showed chemisorption with an energy of −8.074 eV. Notably, phosphorus-doped boron nitride dissociated ozone, leading to the release of O₂ and bonding of a single oxygen atom to the boron nitride monolayer. These findings highlight how carbon and silicon-doped boron nitride can be useful in removing ozone from the troposphere and the potential of phosphorus-doped boron nitride to adsorb ozone and release a much safer O₂ molecule.