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 ∆Gformation 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 ∆Gadoption 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 ∆Greaction 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 ∆Gadsorption 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 ∆Greaction 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 ∆Eactivation 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 ∆Greaction 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 ∆Eactivation 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.