Ozone Decomposition on Surfaces of Metal Doped Nanocages (V2-Si48, V2-C48 and V2-B24P24) as Effective Catalysts
摘要
The capacities of V2-Si48, V2-C48 and V2-B24P24 nanocages are examined to propose the acceptable catalysts for decomposition of O3 molecule. The Vanadium atoms are active sites of V2-Si48, V2-C48 and V2-B24P24 nanocages to adsorb the species of decomposition of O3 molecule. The ∆Eadoption and ∆Eformation of V2-Si48, V2-C48 and V2-B24P24 nanocages are more negative than ∆Eadoption and ∆Eformation of Ni-C72, Fe-Si76, Fe-C76, Sc-C82 and Sc-Si82 in previous works. The ∆Greaction values of all reaction steps via ER mechanism are negative values and the V2-Si48, V2-C48 and V2-B24P24 nanocages can be preferred the ER mechanism over LH pathway for decomposition of O3 from thermodynamic viewpoint. The ∆Eadoption and ∆Eformation values of V2-Si48, V2-C48 and V2-B24P24 nanocages are more negative than ∆Eadoption and ∆Eformation of Ni-C72, Fe-Si76, Fe-C76, Sc-C82 and Sc-Si82 in previous works. The V2-B24P24 has higher catalytic activity than V2-Si48 and V2-C48 for decomposition of O3 molecule. The V2-B24P24 via ER mechanism has more negative ∆Greaction and lower Eactivation values than V2-Si48 and V2-C48. The V2-B24P24 is proposed to catalyze the decomposition of O3 molecule by using of the ER pathway.