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. 2022 Jul 21;2(8):1839–1847. doi: 10.1021/jacsau.2c00156

Figure 5.

Figure 5

Potential energy surfaces (PESs) for O2 on Cu(110) and Cu3Au(110)-(4 × 1). Potential energy surfaces (PESs) for O2 and Cu3Au(110)-(4 × 1). PESs shown as functions of the O2 center-of-mass distance Z (Å) (from the 4-fold hollow site (HL) of Cu on Cu(110) (upper panels) and Au on Cu3Au(110)-(4 × 1) (lower panels)) and the O2 bond length rO–O (Å). PESs calculated with the O2 bond axis fixed either parallel to [1̅10] (left panels) or parallel to [001] (right panels). Energies (eV) given with respect to O2 sufficiently far (ca. 5.0 Å) from the surface, in increments of ca. 0.04 eV.