Title

Deactivation of Cu2O(100) by CO Poisoning

Authors

Authors

S. Hong; D. Le;T. Rahman

Comments

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Abbreviated Journal Title

Top. Catal.

Keywords

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

Abstract

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.

Journal Title

Topics in Catalysis

Volume

56

Issue/Number

12

Publication Date

1-1-2013

Document Type

Article

DOI Link

http://dx.doi.org/10.1007/s11244-013-0073-7

Language

English

First Page

1082

Last Page

1087

WOS Identifier

WOS:000323100900006

ISSN

1022-5528

Recommended Citation

"Deactivation of Cu2O(100) by CO Poisoning" (2013). Faculty Bibliography 2010s. 4103.
https://stars.library.ucf.edu/facultybib2010/4103