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

Abstract

In this study, potential of Sc-C82 and Sc-Si82 as effective catalysts for O3 decomposition are examined through LH and ER mechanisms. The activation barrier energy and Gibbs free energy of reaction steps for O3 decomposition through the of LH and ER mechanisms on Sc-C82 and Sc-Si82 nanocages are calculated. Results shown that the Sc-C82 and Sc-Si82 nanocages have the negative values of ∆Eformation are stable nano-catalysts from thermodynamic viewpoints. The Sc atoms are catalytic positions to adsorb the O3 molecules and other important species of O3 decomposition through LH and ER mechanisms. The Sc-Si82 nanocage for O3 decomposition has lower Eacivation values and more negative ∆Greaction values than Sc-C82 nanocage. The Eacivation value of rate-determining step for O3 decomposition through LH mechanism is lower than ER mechanism. The Sc-Si82 nanocage has higher catalytic activity than Sc-C82 nanocage for O3 decomposition. The Sc-C82 and Sc-Si82 nanocages can catalyze the reaction steps of O3 decomposition through LH and ER mechanisms with high performance at normal temperature.