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The reaction mechanism for the selective catalytic reduction (SCR) of nitric oxide by ammonia on (010) V 2 O 5 surface represented by a V 2 O 9 H 8 cluster was simulated by means of density functional theory (DFT) calculations performed at B3LYP/6-31G ** level. The computations indicated that SCR reaction consisted of three main parts. For the first...
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