Microkinetic Analysis of Water Gas Shift Reaction Over Cu(110), Cu(111) Surfaces and Monte Carlo Simulation of Its Mechanism

Abstract

Abstract: The kinetic parameters of water gas shift reaction catalyzed by Cu(111) and Cu(110) were calculated by means of BOC-MP empirical method, and then its mechanism was simulated by Monte Carlo method. The different apparent activation energies(in relativity) were found for Cu(111) and Cu(110) surfaces(i.e . 1.61 and 1.0 kJ/mol, similar to the experiment data). This result indicates that the water gas shift reaction is a structure sensitive reaction.

Key words: Water gas shift reaction, Microkinetics, Monte Carlo simulation, Reaction probability, Structure sensitive

CLC Number:

O643.1

TrendMD:

WANG Gui-Chang, CUI Yong-Bin, WANG Yuan-Yang, SUN Yu-Han, ZHONG Bing . Microkinetic Analysis of Water Gas Shift Reaction Over Cu(110), Cu(111) Surfaces and Monte Carlo Simulation of Its Mechanism[J]. Chem. J. Chinese Universities, 1998, 19(5): 779.

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Microkinetic Analysis of Water Gas Shift Reaction Over Cu(110), Cu(111) Surfaces and Monte Carlo Simulation of Its Mechanism

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