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• W2135674731 abstract "Abstract It is generally recognized that developing a kinetic model for a supported catalyst is difficult because of the existence of multiple sites. These sites can arise from a distribution of crystal facets (e.g., (100), (110)) each with its unique intrinsic site types (e.g., atop, bridge, hollow). Additional complexities arise from non-basel plane site types (e.g., defect, edge, corner), the differing lateral interaction energies of which may be coverage-dependent for each of their pairwise interactions. To demonstrate the complexities that develop for even a greatly simplified system, we examine a multiple site kinetic model of the reaction 2NO + O 2 ↔ 2NO 2 on an ideal Pt(100) catalyst. A model of the Pt(100) surface is adopted where atop, bridge, and fourfold hollow sites are responsible for O 2 , NO, and NO 2 chemisorption to form Pt O, Pt NO, and Pt NO 2 species. In our kinetic scheme, equilibrium is assumed for O 2 , NO, and NO 2 chemisorption due to their high sticking coefficients (all >0.1). A single rate-determining step of the Langmuir–Hinshelwood type was chosen to describe the oxidation of NO on platinum via the reaction Pt H,A,B O + Pt H,A,B NO ↔ Pt H,A,B + Pt H,A,B NO 2 , where H, A, and B represent hollow, atop, and bridge sites. Equal kinetic parameters for all site combinations were assumed to exist and were in part taken from the literature to be Δ H † = 83 kJ / mol and Δ S † = 20 J / ( K mol ) . The exercise here is largely hypothetical but offers insight into how more detailed kinetic models may be developed, such as through the use of reaction velocity matrices, a concept introduced here. Specifically for this system, the model yielded insight into NO x chemistry on Pt(100) in that it predicted that the greatest reaction velocities (forward and reverse) occurred via the reaction Pt O(atop) + Pt NO(bridge) ↔ Pt(atop) + Pt NO 2 (bridge). We believe that the framework of a site-specific modeling scheme presented here is an important starting point for future site-specific microkinetic modeling. In particular, a definition and description of use of surface coverages, reaction rate coefficients, and computed reaction velocity matrices are presented." @default.
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• W2135674731 date "2006-02-15" @default.
• W2135674731 modified "2023-10-18" @default.
• W2135674731 title "Developing multiple-site kinetic models in catalysis simulation: A case study of O2 + 2NO ↔ 2NO2 oxidation–reduction chemistry on Pt(100) catalyst crystal facets" @default.
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• W2135674731 doi "https://doi.org/10.1016/j.jcat.2005.11.031" @default.
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