Formaldehyde (HCHO) oxidation to carbon dioxide (CO2) on carbon, aluminum nitride, boron phosphide and silicon nanocages (C50, C72, C82, Al36N36, B41P41 and Si50) as catalysts
摘要
The catalytic abilities of Ni-C50, Ni-Si50, Fe-C72, Fe-Al36N36, Cu-C82 and Cu-B41P41 nanocages for oxidation of HCHO through acceptable mechanisms are investigated by B3LYP functional and cc-pVQZ basis set. The HCOO → HCO and HCHO → HHCOO steps are rate-limiting steps for HCHO oxidation on Ni-C50, Ni-Si50, Fe-C72, Fe-Al36N36, Cu-C82 and Cu-B41P41 nanocages. Results shown that all calculated ∆Greaction for HCHO oxidation to CO2 on Ni-C50, Ni-Si50, Fe-C72, Fe-Al36N36, Cu-C82 and Cu-B41P41 nanocages are negative. The HCO + O + OH → HCOO + OH and HCOO + OH → CO2 + H + OH reaction steps through Langmuir–Hinshelwood mechanism have very high Eactivation values on Ni-C50, Ni-Si50, Fe-C72, Fe-Al36N36, Cu-C82 and Cu-B41P41 nanocages. The catalytic activity of Ni, Fe and Cu doped nanocages for HCHO oxidation are higher than metal catalysts. The Ni-Si50, Fe-Al36N36 and Cu-B41P41 nanocages can catalyze the HCHO oxidation to produce CO2 by possible mechanisms and high performance.