Fig. 2: Density functional theory based calculations of the mean Ag–O binding energy at different surface sites of single crystal (SGL), nanotwinned (NT) and stacking fault (SF) contained Ag.
From: Defect-driven selective metal oxidation at atomic scale
a, b Mean oxygen binding energy (Eb) at the atomically smooth (111) facets and the twinned tip, respectively. The oxygen atom is shown in red colour. Atoms at the planar faults are highlighted in green and other atoms in Ag are coloured using the coordination number analysis (CNA), as defined by the colour scale bar (black for lowest CN = 7 and yellow for highest CN = 12). c Mean Eb for a (111) kink step in SGL Ag. d Mean Eb at different surface sites of SGL, NT and SF contained Ag nanocrystals, where the twin-boundary spacing (TBS) varies from 4.8 Å to 28.8 Å. The highest mean Eb is predicted to occur near isolated TBs (TBS = 14.4 Å and 28.8 Å) and near the SF. The different surface configurations are shown in the insets, where the (001) and (111) surface facets are delineated with solid and dotted lines, respectively. Error bars represent the standard deviations from statistical analyses, where the two highest energies (n = 2) are chosen for each nanocrystal configuration.
