O3 decomposition to O2 on surfaces of Silicon nanocage and Carbon nanocage as effective catalysts

Abstract In this study, potential of Sc-C 82 and Sc-Si 82 as effective catalysts for O 3 decomposition are examined through LH and ER mechanisms. The activation barrier energy and Gibbs free energy of reaction steps for O 3 decomposition through the of LH and ER mechanisms on Sc-C 82 and Sc-Si 82 nanocages are calculated. Results shown that the Sc-C 82 and Sc-Si 82 nanocages have the negative values of ∆E formation are stable nano-catalysts from thermodynamic viewpoints. The Sc atoms are catalytic positions to adsorb the O 3 molecules and other important species of O 3 decomposition through LH and ER mechanisms. The Sc-Si 82 nanocage for O 3 decomposition has lower E acivation values and more negative ∆G reaction values than Sc-C 82 nanocage. The E acivation value of rate-determining step for O 3 decomposition through LH mechanism is lower than ER mechanism. The Sc-Si 82 nanocage has higher catalytic activity than Sc-C 82 nanocage for O 3 decomposition. The Sc-C 82 and Sc-Si 82 nanocages can catalyze the reaction steps of O 3 decomposition through LH and ER mechanisms with high performance at normal temperature.