Fig. 5
From: Heterogeneous Fe3 single-cluster catalyst for ammonia synthesis via an associative mechanism
Electronic structure analysis. a Projected electronic densities of states (pDOS) and schematic illustrations of 3d orbitals of Fe3 cluster on θ-Al2O3(010), 2p-orbitals of the N2 gas molecule, and their interaction within Fe3N2/θ-Al2O3(010) of μ3−η2:η1η1 configuration. b pDOS and schematic illustrations for the Fe3NNH/θ-Al2O3(010) case. c Spin density of Fe3N2/θ-Al2O3(010). (yellow stands for spin up and cyan for spin down) d Charge density differences (δρ = ρA+B−ρA−ρB) of N2 adsorption on Fe3/θ-Al2O3(010) (cyan stands for holes and yellow for electrons). e The major interactions and energy levels of the scalar relativistic Kohn–Sham β-spin MOs of isolated Fe3N2 with correlation to the orbitals from Fe3 and N2 fragments
