Fig. 5: DFT calculations for the reaction pathway of SCR over dimeric and monomeric vanadia. | Nature Communications

Fig. 5: DFT calculations for the reaction pathway of SCR over dimeric and monomeric vanadia.

From: Plasma-assisted manipulation of vanadia nanoclusters for efficient selective catalytic reduction of NOx

Fig. 5

The optimized molecular structures for the reactant, transition states, intermediates, product, and reaction energies were determined using DFT theory for each elementary step in the NH3-SCR mechanism over the surfaces of (a) dimeric surface vanadia site and (b) monomeric surface vanadia site. Red, cyan, green, blue, and white circles denote O, Ti, V, N, and H atoms, respectively.

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