Reducing hematite with hydrogen can decrease the amount of carbon emissions in smelting reaction for environments. Three different terminations of the hematite (0001) surface are chosen to react with hydrogen by first principles calculations. The path and formation energy of the reaction, the p-band center of oxygen atoms of each termination, charge distributions and active sites are presented. Our results suggest that the (0001) surface with Fe-termination is energetically favored for hematite smelting reaction, which also has strong adsorption energy with H2 and the lowest energy required to remove an iron atom.
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