Simulation of methane oxidation on Pt

V. P. Zhdanov, P.-A. Carlsson, B. Kasemo
2007 Journal of Chemical Physics  
The authors present a generic model of CH 4 oxidation on Pt with the emphasis on the role of surface-oxide formation. The latter process is treated in terms of the theory of first-order phase transitions. The corresponding Monte Carlo simulations indicate that the surface-oxide formation may result in stepwise features in the reaction kinetics. Specifically, with increasing CH 4 pressure and/or decreasing O 2 pressure, the model predicts a sharp transition from a low-reactive state with the
more » ... ace completely covered by oxide to a high-reactive state with the surface covered by chemisorbed oxygen. In the former case, the reaction is first order in CH 4 and zero order in O 2 . In the latter case, both reaction orders are positive. All these findings help in interpreting available experiments.
doi:10.1063/1.2743403 pmid:17600433 fatcat:2y7cnujabvdzvga5bo4qeajb3m