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The abilities and performances of Mn-C76,Mn-B38N38,Zn-CNT (6,0) and Zn-BNNT (6,0) to the oxidation of NO2 and CO are investigated.The oxidation reactions of NO2 and CO through the Lanuir-Hinshelwood (LH) and Eley-Rideal (ER) mechanisms by theoretical methods are examined.The most stable intermediates of oxidation reactions of NO2 and CO on Mn-C76,Mn-B38N3s,Zn-CNT (6,0) and Zn-BNNT (6,0) are obtained from thermodynamics view point.In the LH pathway,Mn-C76,Mn-B38N38,Zn-CNT (6,0) and Zn-BNNT (6,0) catalysts are deactivated via the second NO2 and CO molecules.In the ER pathway,the second NO3 and CO2 molecules are separated.Finally,the Mn-C76,Mn-B38N38,Zn-CNT (6,0) and Zn-BNNT (6,0) are proposed to oxidize NO2 and CO molecules with high performances at room temperature.