Fig. 2: Local electric field (LEF), charge transfer (Δρ) and magnetic moment changes (ΔM) upon O2 adsorption. | Nature Communications

Fig. 2: Local electric field (LEF), charge transfer (Δρ) and magnetic moment changes (ΔM) upon O2 adsorption.

From: Highly enhanced room-temperature single-atom catalysis of two-dimensional organic-inorganic multiferroics Cr(half-fluoropyrazine)2 for CO oxidation

Fig. 2

LEF distributions along the Z direction passing through the two representative types of Cr reactive atom (CrI and CrIII) in pristine 2D RT-MF Cr(h-fpyz)2, Δρ and ΔM are calculated on the optimized structure when an O2 molecule is adsorbed on the Cr reactive site performed by Bader analysis. The iso-surface value is 0.0198 e/Å3. a–c for the case of CrI, and (d–f) for the case of CrIII. In (a) and (d), Cr atoms are set as the position references.

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