Deactivation of Cu2O(100) by CO Poisoning
Abbreviated Journal Title
Kinetic Monte Carlo simulations; Cu2O; CO oxidation; Reaction kinetics; CO poisoning; DENSITY-FUNCTIONAL THEORY; CARBON-MONOXIDE OXIDATION; AUGMENTED-WAVE; METHOD; METAL-SURFACES; COPPER; REACTIVITY; CU2O; RUO2(110); REDUCTION; OXIDE; Chemistry, Applied; Chemistry, Physical
We have performed kinetic Monte Carlo (KMC) simulations of 13 reaction processes for CO oxidation on the O-terminated Cu2O(100) surface to calculate the conversion rate of CO to CO2. We find that CO adsorption at O vacancy sites prevents dissociative adsorption of O-2 onto the Cu2O(100) surface and accordingly CO oxidation of the Cu2O(100) surface is poisoned by CO. As a result, we could obtain a 100 % conversion rate only for a brief period of time.
Topics in Catalysis
"Deactivation of Cu2O(100) by CO Poisoning" (2013). Faculty Bibliography 2010s. 4103.