Fig. 2: Theoretical guidance.
From: Near-unity CO2-to-ethylene photoconversion over low coordination single-atom catalysts
a Schematic of calculation models for pristine ZnS, Mn1–ZnS, and Mn1–ZnSv (the atoms marked with numbers represent metal atoms in different coordination states). b The free energy diagram for CO2 reduction reaction to display the conversion of CO2-to-*CO over ZnS, Mn1–ZnS and Mn1–ZnSv. c Illustration of the interaction between the 5σ and 2π* of *CO and metal surfaces. d Adsorption energies of *CO on Mn1–ZnS and Mn1–ZnSv. e, f Differential charge density and Bader charge of *CO adsorbed on Mn1–ZnSv (e) and Mn1–ZnS (f) (the isosurface is 0.005 e/Å3). Blue and purple represent charge gaining and losing, respectively. g, h The partial density of states and the d-band center of the Mn atom for Mn1–ZnS and Mn1–ZnSv, εd represents the d-band center. i The free minimum-energy diagram for *CO hydrogenation and subsequent C–C coupling on Mn1–ZnSv (111) facet. Source data are provided as a Source Data file.
