Fig. 4: DFT calculations.
From: Ammonia electrosynthesis from nitrate using a stable amorphous/crystalline dual-phase Cu catalyst
a Reaction pathways of NO3−RR on Cu(100) and a/c-Cu. The inserts are atomic models for Cu(100) and a/c-Cu. b Projected density of states of *NO3 adsorbed on Cu(100) and a/c-Cu. The asterisks represent the sum of other d-orbitals. c Charge density difference between *NO and Cu(100) (c1 and c2), *NO and a/c-Cu (c3 and c4). Isosurface = 2 × 10−3 e/Å3. d Reaction pathway for water dissociation on Cu(100) and a/c-Cu. Source data are provided as a Source Data file.
