Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 127, Issue 39, Pages 19451-19467Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.3c02820
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In this study, the NO reduction reaction on different Cu surfaces was investigated at various temperatures. It was found that the reaction can occur through monomer dissociation and dimer-mediated dissociation pathways. During the cold start period, dimer-mediated dissociation is the predominant reaction, while at typical catalyst temperatures, monomer dissociation also takes place, leading to a decrease in NO conversion.
We have studied the NO reduction reaction on several Cu surfaces over a wide range of temperatures, with two dissociation pathways considered: monomer dissociation and dimer-mediated dissociation. Density functional theory was employed to estimate reaction energies, which were then used for microkinetic analysis. Under ultrahigh vacuum conditions, NO reduction occurs via a dimer-mediated dissociation pathway at lower temperatures, while NO is desorbed at higher temperatures. NO, N-2, and N2O gases are formed, as observed in surface science experiments. Under catalytic conditions, dimer-mediated dissociation is the predominant reaction during the cold start period (T < 600 K), leading to high NO conversion. However, at typical three-way catalyst temperatures (600 K < T < 1200 K), monomer dissociation occurs along with NO desorption, leading to a decrease in NO conversion. Our result suggests that Cu is a promising catalyst for NO reduction, particularly at cold start temperatures.
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