کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5419952 | 1395117 | 2013 | 129 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Realistic multisite lattice-gas modeling and KMC simulation of catalytic surface reactions: Kinetics and multiscale spatial behavior for CO-oxidation on metal (1Â 0Â 0) surfaces
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
We also analyze mesoscale spatiotemporal behavior including the propagation of reaction-diffusion fronts between bistable reactive and inactive states, and associated nucleation-mediated transitions between these states. This behavior is controlled by complex surface mass transport processes, specifically chemical diffusion in mixed reactant adlayers for which we provide a precise theoretical formulation. The msLG models together with an appropriate treatment of chemical diffusivity enable equation-free heterogeneous coupled lattice-gas (HCLG) simulations of spatiotemporal behavior. In addition, msLGÂ +Â HCLG modeling can describe coverage variations across polycrystalline catalysts surfaces, pressure variations across catalyst surfaces in microreactors, and could be incorporated into a multiphysics framework to describe mass and heat transfer limitations for high-pressure catalysis.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Progress in Surface Science - Volume 88, Issue 4, December 2013, Pages 393-521
Journal: Progress in Surface Science - Volume 88, Issue 4, December 2013, Pages 393-521
نویسندگان
Da-Jiang Liu, James W. Evans,