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The effects of the addition of Cu to a Fe3O4 catalyst on water-gas shift reactions (WGS) are investigated using first-principle calculations. To elucidate the doping effect, the adsorption of CO and H2O (the reactants in WGS) molecules is studied on the surfaces of pure Fe3O4 and Cu doped Fe3O4. The results reveal that Cu dopants in the Fe3O4(1 1 1) surface are effective in enhancing the adsorption...
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