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The reaction mechanism of CO+NO on Pd/γ-Al2O3 (110) has been studied using periodic density functional theory (DFT) calculations in detail. Three pathways to form CO2, N2O and N2 were investigated by the kinetics and the electronic structure of catalyst. The calculated results indicate that the oxygen vacancy Ov plays an important role during the catalytic process, and Pd-Ov pair embedded in γ-Al2...
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