Figure 3 (IMAGE)

Advanced Institute for Materials Research (AIMR), Tohoku University

Figure 3

Caption

Theoretical insights into NitRR over NiCuFe-LDHs. a) Adsorption energy analysis of Ni, Cu, Fe, and O vacancy sites in NiCuFe-LDHs after NO3* adsorption. The DOS of the d-orbital of the Ni site in (b) NiCuFe-LDHs and c) NiCuFe-LDHs with NO3* adsorbate. Fermi energy was shifted to 0 eV. d) Charge density difference analysis of NiCuFe-LDHs with NO3* adsorbate in top and side view. e) Energy diagram of NitRR through NOH and NHO pathway over NiCuFe-LDHs. f) The adsorption configurations of the key intermediates during NitRR through the NOH pathway. 

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©Yuan Wang et al.

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