Details
| Original language | English |
|---|---|
| Pages (from-to) | 12-20 |
| Number of pages | 9 |
| Journal | Surface science |
| Volume | 606 |
| Issue number | 1-2 |
| Early online date | 27 Aug 2011 |
| Publication status | Published - Jan 2012 |
Abstract
We present a new reaction model for ammonia oxidation on a Pt (533) surface and perform numerical simulations using mean field equations. Kinetic parameters were taken from experiments and Density Functional Theory (DFT) calculations. The model is based on an oxygen-activated ammonia decomposition and includes NHx (x = 0, 1, 2) intermediates. Reaction rates and coverages obtained from calculations show semiquantitative agreement with values from kinetic and in-situ XPS measurements up to 0.1 mbar pressures. Pathways for ammonia oxidation were analyzed by varying kinetic parameters in the model, which provides new insights into the relative importance of different reaction steps.
Keywords
- Adsorption kinetics, Ammonia, Catalysis, Computer simulations, Models of surface kinetics, Platinum, Single crystal surfaces, Surface chemical reaction
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Condensed Matter Physics
- Physics and Astronomy(all)
- Surfaces and Interfaces
- Materials Science(all)
- Surfaces, Coatings and Films
- Materials Science(all)
- Materials Chemistry
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In: Surface science, Vol. 606, No. 1-2, 01.2012, p. 12-20.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Modeling ammonia oxidation over a Pt (533) surface
AU - Rafti, Matías
AU - Vicente, José Luis
AU - Albesa, Alberto
AU - Scheibe, Axel
AU - Imbihl, Ronald
N1 - Funding Information: This work was supported by the DFG under the priority program No. 1091 “Bridging the gap between ideal and real systems in heterogeneous catalysis”. M.R., J.L.V., and A.A. gratefully acknowledge financial support from the UNLP (Universidad Nacional de La Plata) , CICPBA (Comisión de Investigaciones Científicas de la Prov. de Buenos Aires — Argentina) , CONICET (Consejo de Investigaciones Científicas y Tecnológicas) , and DAAD (Deutscher Akademischer Austauch Dienst) . One of the authors (R.I.) is greatly indebted to W. Offermans for many fruitful discussions. (This work was partially carried while one of the authors (M.R.) was visiting Prof. Imbihl group at Liebniz Hannover University, the kind hospitality and stimulating discussions are gratefully acknowledged).
PY - 2012/1
Y1 - 2012/1
N2 - We present a new reaction model for ammonia oxidation on a Pt (533) surface and perform numerical simulations using mean field equations. Kinetic parameters were taken from experiments and Density Functional Theory (DFT) calculations. The model is based on an oxygen-activated ammonia decomposition and includes NHx (x = 0, 1, 2) intermediates. Reaction rates and coverages obtained from calculations show semiquantitative agreement with values from kinetic and in-situ XPS measurements up to 0.1 mbar pressures. Pathways for ammonia oxidation were analyzed by varying kinetic parameters in the model, which provides new insights into the relative importance of different reaction steps.
AB - We present a new reaction model for ammonia oxidation on a Pt (533) surface and perform numerical simulations using mean field equations. Kinetic parameters were taken from experiments and Density Functional Theory (DFT) calculations. The model is based on an oxygen-activated ammonia decomposition and includes NHx (x = 0, 1, 2) intermediates. Reaction rates and coverages obtained from calculations show semiquantitative agreement with values from kinetic and in-situ XPS measurements up to 0.1 mbar pressures. Pathways for ammonia oxidation were analyzed by varying kinetic parameters in the model, which provides new insights into the relative importance of different reaction steps.
KW - Adsorption kinetics
KW - Ammonia
KW - Catalysis
KW - Computer simulations
KW - Models of surface kinetics
KW - Platinum
KW - Single crystal surfaces
KW - Surface chemical reaction
UR - http://www.scopus.com/inward/record.url?scp=80255123898&partnerID=8YFLogxK
U2 - 10.1016/j.susc.2011.08.014
DO - 10.1016/j.susc.2011.08.014
M3 - Article
AN - SCOPUS:80255123898
VL - 606
SP - 12
EP - 20
JO - Surface science
JF - Surface science
SN - 0039-6028
IS - 1-2
ER -