Fig. 6: DFT calculation for electronic state over monoatomic vanadium-based catalyst. | Nature Communications

Fig. 6: DFT calculation for electronic state over monoatomic vanadium-based catalyst.

From: Essential features of weak current for excellent enhancement of NOx reduction over monoatomic V-based catalyst

Fig. 6

Side-view and top-view of optimized structural model of (a) ATO, (b, c) 2VA. Comparative analysis of the 2VA catalyst performance before and after electric field application via DFT calculations: characterizations including (b, c) crystalline structure, (d) band Structure, (e, f) density of states, and (g, h) COHP. The electric field is set to 0.01 V/Å, and the direction is omnidirectional.

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