Fig. 5: Theoretical calculation analysis.
From: Revealing and modulating catalyst reconstruction for highly efficient electrosynthesis of ammonia
a Charge density difference and averaged electron density discrepancy for Co6Ni4 heterostructure interfaces. b Free energy changes of various intermediates generated during NO3RR on synthesized catalysts. c The electron density mappings of *NO and *NOH on Co6Ni4, Co, and Ni catalysts. The yellow and cyan regions represent the accumulation and deficiency of electrons, respectively. d Projected density of state (pDOS) for the d orbitals of Co6Ni4, Co, and Ni. e The schematic NO3RR mechanism of Co6Ni4. The thickness of the black arrow represents the adsorption strength. Source data for the figures (a, b, d) are provided as a Source Data file.
