Addition/Correction pubs.acs.org/JPCC
Correction to “Establishing the LaMnO3 Surface Phase Diagram in an Oxygen Environment: An ab Initio Kinetic Monte Carlo Simulation Study” G. Pilania, P.-X. Gao, and R. Ramprasad* J. Phys. Chem. C 2012, 116 (50), 26349−26357. DOI: 10.1021/jp3083985
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igures 3, 4, 5, and 6 were placed with the incorrect figure captions. The correct figures with the correct captions are below.
Figure 3. NEB-calculated minimum energy paths for oxygen (a) molecular adsorption, (b) dissociative adsorption, (c) surface dissociation, and (d) surface diffusion at Mn-on-top site for the (001) MnO2-terminated LaMnO3 surface. For each of the four panels, initial and final states are also shown with red, green, and purple balls representing O, La, and Mn, respectively.
Figure 4. Comparison between the Marcus and BEP relation for the variation in the activation barrier (Ea) as a function of the heat of reaction (ΔHr) for the associative desorption of oxygen on the LaMnO3 surface. The DFT-computed values of the Ea and the ΔHr are also shown in parentheses. © 2013 American Chemical Society
Published: February 11, 2013 3681
dx.doi.org/10.1021/jp401266c | J. Phys. Chem. C 2013, 117, 3681−3682
The Journal of Physical Chemistry C
Addition/Correction
Figure 5. Top and side views of DFT−GGA-calculated relaxed geometries of O2 ad-molecules in monodentate (panels a and b, respectively) and bidentate (panels c and d, respectively) binding modes on the surface Mn-on-top site. Red, green, and purple spheres represent O, La, and Mn atoms, respectively.
Figure 6. Plot of relative surface energy (Δγ, taken relative to the clean surface) as a function of oxygen chemical potential (ΔμO2) for various O adatom and/or O2 ad-molecule covered surface facets shown in Figure 2. The lower most envelope of the plot, representing the thermodynamically most stable surface facets at a given oxygen chemical potential, is highlighted. Critical oxygen chemical potentials are represented by yellow circles, and nomenclature of Figure 2 is used in labeling the lines.
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dx.doi.org/10.1021/jp401266c | J. Phys. Chem. C 2013, 117, 3681−3682
