Ozone (O 3 ) decomposition to oxygen molecule on surfaces of Cr–C 46 , Cr–Ge 46 , Ti–Si 60 , Ti–C 60 and Ti–B 30 N 30 nanocages through LH and ER mechanisms

Abstract The ozone (O 3 ) is a highly reactive substance that reacts rapidly with surrounding molecules and it is one of the most important environmental pollutants. The decomposition of O 3 to oxygen molecules is important pathway to decrease the O 3 amount because O 3 disrupts the cycle of many chemical reactions. In this study, the capacities of Cr–C 46 , Cr–Ge 46 , Ti–Si 60 , Ti–C 60 and Ti–B 30 N 30 nanocages for decomposition of O 3 to oxygen molecules are investigated by PW91PW91/cc-pVQZ and M06-2X/6-311+G (2d, 2p) methods. The possible pathways of decomposition of O 3 on Cr–C 46 , Cr–Ge 46 , Ti–Si 60 , Ti–C 60 and Ti–B 30 N 30 nanocages are examined to propose the acceptable mechanism from thermodynamic viewpoint. The calculated E activation and ΔG reaction of reaction steps of decomposition of O 3 by LH and ER pathways on Cr–C 46 , Cr–Ge 46 , Ti–Si 60 , Ti–C 60 and Ti–B 30 N 30 nanocages are compared with metal-based catalysts. The releasing the O 2 is rate-determining step by highest E activation on Cr–C 46 , Cr–Ge 46 , Ti–Si 60 , Ti–C 60 and Ti–B 30 N 30 . The new nano-catalysts (Cr and Ti doped Si and BN nanocages) for decomposition of O 3 to oxygen molecules with high efficiency are proposed to use in industry.