Investigation of Capacity of Silicon and Carbon Nanocages to Oxidize the Formaldehyde (CH₂O) to CO₂ by Acceptable Mechanisms

The catalytic activity of Fe-Si₄₆, Zn-C₄₆, Zn-Ge₄₆, Cu-Si₇₆, Co-C₇₆ and Co-B₃₈N₃₈ for HCHO oxidation to CO₂ are investigated. The ∆G_formation values of Fe-Si₄₆, Zn-C₄₆, Zn-Ge₄₆, Cu-Si₇₆, Co-C₇₆ and Co-B₃₈N₃₈ are -5.05, -5.28, -5.46, -5.70, -6.03 and -6.52 eV. The ∆G_adoption values of Fe-Si₄₆, Zn-C₄₆, Zn-Ge₄₆, Cu-Si₇₆, Co-C₇₆ and Co-B₃₈N₃₈ are -4.40, -4.60, -4.76, -4.97, -5.26 and -5.68 eV. The catalytic activity of Fe-Si₄₆, Zn-C₄₆, Zn-Ge₄₆, Cu-Si₇₆, Co-C₇₆ and Co-B₃₈N₃₈ are higher than metal catalysts. The ∆G_reaction of formaldehyde (CH₂O) oxidation on Fe-Si₄₆, Zn-C₄₆, Zn-Ge₄₆, Cu-Si₇₆, Co-C₇₆ and Co-B₃₈N₃₈ by studied pathways are more negative than metal catalysts. The ∆G_adsorption values of CO₂ on Fe-Si₄₆, Zn-C₄₆, Zn-Ge₄₆, Cu-Si₇₆, Co-C₇₆ and Co-B₃₈N₃₈ are -1.08, -1.19, -1.32, -1.45, -1.61 and -1.78 eV. The ∆G_reaction values of step 7 on Fe-Si₄₆, Zn-C₄₆, Zn-Ge₄₆, Cu-Si₇₆, Co-C₇₆ and Co-B₃₈N₃₈ are 0.25, 0.28, 0.32, 0.36, 0.41 and 0.47 eV. The ∆E_activation of formaldehyde (CH₂O) oxidation on Fe-Si₄₆, Zn-C₄₆, Zn-Ge₄₆, Cu-Si₇₆, Co-C₇₆ and Co-B₃₈N₃₈ by studied pathways are lower than metal catalysts. The Fe-Si₄₆, Zn-C₄₆, Zn-Ge₄₆, Cu-Si₇₆, Co-C₇₆ and Co-B₃₈N₃₈ can oxidize HCHO.

The catalytic activity of Fe-Si₄₆, Zn-C₄₆, Zn-Ge₄₆, Cu-Si₇₆, Co-C₇₆ and Co-B₃₈N₃₈ for HCHO oxidation to CO₂ are investigated. The catalytic activity of Fe-Si₄₆, Zn-C₄₆, Zn-Ge₄₆, Cu-Si₇₆, Co-C₇₆ and Co-B₃₈N₃₈ are higher than metal catalysts. The ∆G_reaction of formaldehyde (CH₂O) oxidation on Fe-Si₄₆, Zn-C₄₆, Zn-Ge₄₆, Cu-Si₇₆, Co-C₇₆ and Co-B₃₈N₃₈ by studied pathways are more negative than metal catalysts. The ∆E_activation of formaldehyde (CH₂O) oxidation on Fe-Si₄₆, Zn-C₄₆, Zn-Ge₄₆, Cu-Si₇₆, Co-C₇₆ and Co-B₃₈N₃₈ by studied pathways are lower than metal catalysts. The Fe-Si₄₆, Zn-C₄₆, Zn-Ge₄₆, Cu-Si₇₆, Co-C₇₆ and Co-B₃₈N₃₈ can oxidize HCHO.