Fig. 5: Modeling Pd NPs under reaction conditions.
From: Periodic structural changes in Pd nanoparticles during oscillatory CO oxidation reaction
a Fraction of surface atoms with various coordination numbers (CNs) in Pd NPs, \({N}_{{{{{{\rm{CN}}}}}}}/{N}_{{{{{{\rm{surf}}}}}}}\), generated at \({p}_{{{{{{\rm{CO}}}}}}}/{p}_{{{{{{{\rm{O}}}}}}}_{2}}=1.0\), with O2 partial pressure (\({p}_{{{{{{{\rm{O}}}}}}}_{2}}\)) of 140 Torr. \({N}_{{{{{{\rm{surf}}}}}}}\) is the total number of surface atoms. Each colored line corresponds to the fraction of surface atoms with a different CN. b Snapshots of the NP at 320 and 330 °C. The atoms were colored according to their coordination number, as indicated in the legend next to the NPs. The diameter of modeled NPs is between 13 and 15 nm and they comprise around 60,000 atoms. c The thermodynamically calculated temperature spans (\({{{{{\rm{\delta }}}}}}{T}_{{{{{{\rm{span}}}}}}}\)) where {110} dominant NP shape is transformed to {111} dominant one as a function of \({p}_{{{{{{\rm{CO}}}}}}}/{p}_{{{{{{{\rm{O}}}}}}}_{2}}\) (Fig. 5a and Supplementary Fig. 31).
