A comparison of water-gas shift reaction on ZnO [Formula: see text] surface and 6Cu cluster deposited over ZnO [Formula: see text] surface using density functional theory studies.

This work has presented a calculated study of the water-gas shift reaction (WGSR) performing on the models of ZnO [Formula: see text] only and six-atomic copper cluster deposited on the ZnO surfaces (6Cu/ZnO) using density functional theory (DFT). The most stable configurations of ZnO and 6Cu/ZnO surfaces were found and used for the mechanism calculations of WGSR. The carboxyl mechanism of WGSR was proposed to find the reaction pathway.

A comparison of CO oxidation on cleaned ZnO [Formula: see text] surface and defective ZnO [Formula: see text] surface using density functional theory studies.

In this work, we employed continuously the DFT calculations to study CO oxidation reaction on the defective ZnO [Formula: see text] surface. The oxygen (O) atom was removed from cleaned surface ZnO [Formula: see text] (CS-ZnO) to form the defective ZnO [Formula: see text] surface (DS-ZnO), which contained an O vacancy defect. Hereafter, the formation of oxygen vacancy was found to increase the adsorption abilities of O and CO on DS-ZnO, in comparison to those on CS-ZnO.