MICROKINETIC ANALYSIS OF WATER-GAS SHIFT REACTION OVER CU(110), CU(111) SURFACES AND MONTE-CARLO SIMULATION OF ITS MECHANISM

Authors
WANG GC CUI YB WANG YY SUN YH ZHONG B
Citation
Gc. Wang et al., MICROKINETIC ANALYSIS OF WATER-GAS SHIFT REACTION OVER CU(110), CU(111) SURFACES AND MONTE-CARLO SIMULATION OF ITS MECHANISM, Gaodeng xuexiao huaxue xuebao, 19(5), 1998, pp. 779-782
Citations number
12
Categorie Soggetti
Chemistry
Journal title
Gaodeng xuexiao huaxue xuebao → ACNP
ISSN journal
02510790
Volume
19
Issue
5
Year of publication
1998
Pages
779 - 782
Database
ISI
SICI code
0251-0790(1998)19:5<779:MAOWSR>2.0.ZU;2-S
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) a nd Cu(110) surfaces (i.e. 1.61 and 1.0 kJ/mol, similar to the experime nt data). This result indicates that the water gas shift reaction is a structure sensitive reaction.