CO-ADSORPTION OF CO, H2O AND MECHANISM OF WATER GAS SHIFT REACTION ON ZnO CATALYST SURFACE: A DENSITY FUNCTIONAL THEORY STUDY
Keywords:ZnO catalyst surface, WGSR, co-adsorption, DFT.
In this works, co-adsorption of CO, H2O and mechanism calculations of water gas shift reaction (WGSR) on ZnOcatalyst surface using the density functional theory (DFT) was investigated. Performing the most stable site of co-adsorbed CO and H2O with configuration and adsorption energy on the catalyst surface were indentified. The carboxyl mechanism of WGSR was proposed and examined then. Based on carboxyl mechanism, the beginning of reaction pathway with the most stable co-adsorbed CO and H2O configuration as initial state on ZnOcatalyst surface was considered. The resulted calculations pointed out that the pathway of WGSR mechanisms on the surface was favorable kinetically with rate-determining steps of 1.56 eV.
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