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Deactivation of Cu2O(100) by CO Poisoning

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 O2 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.

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Acknowledgments

We are grateful to Lyman Baker for careful reading of the manuscript and constructive comments. This work was supported in part by the Department of Energy, Basic Energy Sciences (DEFG02-07ER15842). The DFT calculations were performed using the computing resources at STOKES, the high-performance computational facility at UCF.

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Correspondence to Talat Rahman.

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Hong, S., Le, D. & Rahman, T. Deactivation of Cu2O(100) by CO Poisoning. Top Catal 56, 1082–1087 (2013). https://doi.org/10.1007/s11244-013-0073-7

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Keywords

  • Kinetic Monte Carlo simulations
  • Cu2O
  • CO oxidation
  • Reaction kinetics
  • CO poisoning