Erratum: Thermodynamic stability and structure of copper oxide surfaces: A first-principles investigation [Phys. Rev. B 75 , 125420 (2007)]

Abstract

This erratum is to correct the wrongly reported surface free energies of both the Cu 2 O111 +Cu iSUF and Cu 2 O111 +O iSUF. The correct surface free energy for Cu 2 O111 +Cu iSUF in eV/ Å 2 are 0.117 and 0.137 at oxygen-lean lean and oxygen-rich rich limits, respectively. The corresponding values for Cu 2 O111 +O iSUF are 0.110 and 0.072, respectively. At the oxygen-lean limit, Cu 2 O111 +Cu iSUF is no longer the lowest energy surface structure and is no longer predicted as a low energy structure under oxygen-lean conditions. Cu 2 O111 +O iSUF remains energetically unfavorable for the considered range of oxygen chemical potential. These changes only affect the ordering of stability at the oxygen-lean limit. The corrected plot is shown in Fig. 1. As the considered energies are small, the Wulff construction is not affected. This correction leads to the conclusion that at both the oxygen-lean and oxygen-rich limits, only two low-energy surface structures are found, namely the Cu 2 O111-Cu CUS and Cu 2 O110 : CuO surface structures. Besides affecting the order of stability at the oxygen-lean limit, this correction does not change the conclusions drawn regarding the electronic structure of the oxide surfaces discussed. FIG. 1. Color online Calculated surface free energy of various considered Cu 2 O surfaces as a function of the change in oxygen chemical potential, O , with the corresponding pressure bar lines at T = 300, 600, and 900 K. Two competing low-energy structures Cu 2 O110 : CuO and Cu 2 O111-Cu CUS are found under typical technical catalytic conditions of T 520 K and p 1 − 25 atm. Unfavorable surface phases are indicated by pale gray lines.