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2014. - V. 28. - N 1(150). - P. 30-33

Ivan Igorevich Mitrichev, Andrey Vyacheslavovich Zhensa, Eleonora Moiseevna Kol'tsova,

CONSTRUCTION OF THERMODYNAMICALLY CONSISTENT SURFACE MICROKINETIC MECHANISMS

We report the software development for thermodynamically consistent microkinetic mechanism construction. We consider an example of improvement of thermodynamically inconsistent mechanism of NO+CO reaction on platinum to the high degree of consistency in respect of free energy change with simultaneous improvement of fit for experimental conversion data. The proposed approach could be used in new kinetic mechanisms construction with the use of literature data when reaction step parameters are totally or partially undefined.

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First page of the article:

ПОСТРОЕНИЕ ТЕРМОДИНАМИЧЕСКИ НЕПРОТИВОРЕЧИВЫХ ПОВЕРХНОСТНЫХ МИКРОКИНЕТИЧЕСКИХ МЕХАНИЗМОВ

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Keywords

catalytic reaction   computer simulation   interaction of NO and CO   microkinetic modeling   thermodynamic consistency   каталитическая реакция, взаимодействие NO и CO   компьютерное моделирование   микрокинетическое моделирование   термодинамическая непротиворечивость  


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