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Copper-containing nitrite reductases(CuNiRs)catalyze an electron reduction of nitrite to nitric oxide(NO)is the second step in the bacterial denitrification.It has been reported that Asp98 and His255,around the T2Cu play an important role in the catalyzing reaction1.We utilize density functional theory to investigate the possibly catalytic mechanisms of the reduction of nitrite by CuNIR.