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. 2021 Jan 16;8(10):nwab010. doi: 10.1093/nsr/nwab010

Figure 4.

Figure 4.

(a) Density functional theory (DFT) calculations of Cu2+ location and coordination. Adapted with permission from ref. [16]. (b) The NH3 solvation effect of Cu2+ and dynamic Cu-(NH3)n complex during SCR reaction.