TY - JOUR
T1 - DFT studies of oxygen dissociation on the 116-atom platinum truncated octahedron particle
AU - Jennings, Paul C
AU - Aleksandrov, Hristiyan A
AU - Neyman, Konstantin M
AU - Johnston, Roy L
PY - 2014/12/28
Y1 - 2014/12/28
N2 - Density functional theory calculations are performed to investigate oxygen dissociation on 116-atom truncated octahedron platinum particles. This work builds on results presented previously [Jennings et al., Nanoscale, 2014, 6, 1153], where it was shown that shell flexibility played an important role in facilitating fast oxygen dissociation. In this study, through investigation of the larger particle size, it is shown that oxygen dissociation on the (111) facet of pure platinum species is still aided by shell flexibility at larger sizes. Only the hollow sites close to the edges of the (111) facet mediate oxygen dissociation; oxygen is bound too weakly at other hollow sites for dissociation to occur. Further studies are performed on the (100) facet, which is larger for the Pt116 particle than for either the Pt38 or Pt79 ones. Much higher dissociation barriers are found on the (100) facet compared to the (111) facet, where the bridge sites are favourable for oxygen dissociation.
AB - Density functional theory calculations are performed to investigate oxygen dissociation on 116-atom truncated octahedron platinum particles. This work builds on results presented previously [Jennings et al., Nanoscale, 2014, 6, 1153], where it was shown that shell flexibility played an important role in facilitating fast oxygen dissociation. In this study, through investigation of the larger particle size, it is shown that oxygen dissociation on the (111) facet of pure platinum species is still aided by shell flexibility at larger sizes. Only the hollow sites close to the edges of the (111) facet mediate oxygen dissociation; oxygen is bound too weakly at other hollow sites for dissociation to occur. Further studies are performed on the (100) facet, which is larger for the Pt116 particle than for either the Pt38 or Pt79 ones. Much higher dissociation barriers are found on the (100) facet compared to the (111) facet, where the bridge sites are favourable for oxygen dissociation.
U2 - 10.1039/c4cp02147a
DO - 10.1039/c4cp02147a
M3 - Article
C2 - 25070716
SN - 1463-9076
VL - 16
SP - 26539
EP - 26545
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
IS - 48
ER -