Abstract
Formaldehyde (HCHO) is a typical air pollutant that severely endangers human health. The Cu–Mn spinel-structure catalyst exhibits good catalytic oxidation activity for HCHO removal. Theoretical calculation study of density functional theory (DFT) was performed to provide an atomic-scale understanding for the oxidation mechanism of HCHO over CuMn2O4 surface. The results indicate that the (110) surface containing alternating three-coordinated Cu atom and three-coordinated Mn atom is more active for HCHO and O2 adsorption than the (100) surface. The Mars-van-Krevelen mechanism is dominant for HCHO catalytic oxidation. This reaction pathway of MvK mechanism includes HCHO adsorption and dehydrogenation dissociation, CO2 formation and desorption, O2 adsorption, H2O formation and surface restoration. In the complete catalytic cycle of HCHO oxidation, the second dehydrogenation (CHO* → CO* + H*) shows the highest energy barrier and is recognized as the rate-limiting step. The relationship of temperature and reaction rate constant is found to be positive by the kinetic analysis. The minimum activation energy of the MvK mechanism via the direct dehydrogenation pathway is 1.29 eV. This theoretical work provides an insight into the catalytic mechanism of HCHO oxidation over CuMn2O4 spinel.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
