Title of article :
A UBI–QEP microkinetic model for the water–gas shift reaction on Cu(1 1 1)
Author/Authors :
Fishtik، نويسنده , , Ilie and Datta، نويسنده , , Ravindra، نويسنده ,
Issue Information :
هفته نامه با شماره پیاپی سال 2002
Pages :
26
From page :
229
To page :
254
Abstract :
Utilizing the conventional transition state theory along with the unity bond index–quadratic exponential potential method to predict elementary reaction step energetics, a microkinetic model is developed that quantitatively describes the kinetics of the water–gas-shift reaction (WGSR) on a Cu(1 1 1) catalyst. The model is further analyzed, simplified and dramatically reduced without sacrificing accuracy by employing the systematic reaction route (RR) analysis algorithm developed recently by us (Ind. Eng. Chem. Res. 40 (2001) 2416). It is shown that only three from the total of 17 possible overall RRs dominate the kinetics of the WGSR on Cu(1 1 1). Namely, the formate and associative RRs are dominant at lower temperatures while the redox RR is dominant at higher temperatures. Utilizing the quasi-equilibrium and steady-state assumptions, the microkinetic model is further reduced to a two-step mechanism model similar to that of Temkin. The corresponding explicit rate expression with all parameters predicted apriori provides excellent agreement with the complete microkinetic model.
Keywords :
Models of surface chemical reactions , Copper , water , Carbon dioxide , Hydrogen molecule , CARBON MONOXIDE , Models of surface kinetics
Journal title :
Surface Science
Serial Year :
2002
Journal title :
Surface Science
Record number :
1694628
Link To Document :
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