Modeling ammonia oxidation over a Pt (533) surface

SURFACE SCIENCE

卷:606

Article

Rafti, Matias^1,2  Luis Vicente, Jose¹  Albesa, Alberto¹  Scheibe, Axel²  Imbihl, Ronald² 

[1] Univ Nacl La Plata, Inst Invest Fisicoquim Teor & Aplicadas INIFTA, Dpto Quim, RA-1900 La Plata, Buenos Aires, Argentina

[2] Leibniz Univ Hannover, Inst Phys Chem & Elektrochem, D-30167 Hannover, Germany

关键词: Computer simulations;    Models of surface kinetics;    Catalysis;    Adsorption kinetics;    Surface chemical reaction;    Platinum;    Ammonia;    Single crystal surfaces;   

DOI  :  10.1016/j.susc.2011.08.014

来源: Elsevier

【 摘 要 】

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. (C) 2011 Elsevier B.V. All rights reserved.

【 授权许可】

Free