Abstract
A theoretical microkinetic model is developed to describe the decomposition of methanol into formaldehyde, carbon monoxide, and hydrogen on eight transition metal surfaces using density functional theory (DFT) calculations and transition state theory (TST). The chemical kinetics are then analyzed using a recently developed technique, the sum over histories representation (SOHR), that clearly reveals the chemical pathways followed by the system. The model itself consists of 10 reversible hydrogen abstraction reactions as well as the adsorption–desorption of methanol, formaldehyde, hydrogen, and carbon monoxide. The computed rate coefficients are fit to generalized Arrhenius expressions that are applicable to a wide range of conditions. While the lateral interactions are not explicitly computed, the effects of surface coverage are included using a site-blocking model for the kinetics. The SOHR method allows the chemical pathways followed by the surface species to be determined and weighted by unique probabi...
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.
