Fig. 5: Theoretical analysis of the catalytic mechanism.
From: Harnessing screw dislocations in shell-lattice metamaterials for efficient, stable electrocatalysts
a Side view and front view of stepped FeCoNi calculation model, where the yellow balls represent Fe atoms, the blue balls represent Co atoms, and the red balls represent Ni atoms. b The *NO3 adsorption Gibbs free energy (ΔG*NO3) of FeCoNi-LBL, stepped FeCoNi, and stepped FeCoNi with 3% and 6% strain models, where the synergic effects of nanosteps configuration and lattice strain on ΔG*NO3 are investigated. c The charge density difference of LBL growth and screw dislocation growth as a function of lattice strains. d The projected electronic density of states for d orbital of FeCoNi-LBL, stepped FeCoNi, and stepped FeCoNi with 3% and 6% strain models. e Free-energy diagram for NO3RR on FeCoNi-LBL, stepped FeCoNi, and stepped FeCoNi with 6% strain. Source data are provided as a Source Data file.
