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2 Center of Metallurgical Energy Conservation and Emission Reduction Abstract. Structures and catalytic activities of CO molecule on monoclinic ZrO2(111)(M = Ce, Ca and Pr) surface has been studied by using density functional theory (DFT). Calculations indicate that on the stoichiometric ZrO2(111) surface, the preferential adsorption structure is the Zr-CO configuration. The adsorption energy of the Zr-CO configu-ration is larger for the M-doped ZrO2(111)(M = Ce, Ca and Pr) surface than for the stoichiometric one. The adsorption energy of the Zr-CO configuration is -0.73eV for the Pr-doped surface, -0.67eV for the Ce-doped surface, -0.41eV for the Ca-doped surface, -0.35eV for the stoichiometric ZrO2(111) surface. Pr-doped enhances electron which transfer from the monoclinic ZrO2(111) Surface to the antibonding states of CO, giving rise to strong ionic bonding between the adsorbed CO and Zr cation. Carbon monoxide adsorbed on Pr-doped monoclinic ZrO2(111) surface is the most stable.The investigation on catalytic behavior of M-doped monoclinic ZrO2(111) surface toward CO oxidation reveals that Pr doping largely enhanced catalytic activity.

Adsorption of CO on M-doped(M = Ca, Ce and Pr) Monoclinic Zirconia(111) Surface: A First-Principles Study