TY - JOUR
T1 - Structure of the Au/Pd(100) alloy surface
AU - Garvey, Michael
AU - Boscoboinik, Jorge A.
AU - Burkholder, Luke
AU - Walker, Joshua
AU - Plaisance, Craig
AU - Neurock, Matthew
AU - Tysoe, Wilfred T.
PY - 2012/2/23
Y1 - 2012/2/23
N2 - The distribution of gold atoms on the surface of a Au/Pd(100) alloy with various gold coverages was explored using density functional theory (DFT) calculations and measurements of the low-energy electron diffraction (LEED) patterns. DFT calculation revealed the presence of first-, second-, and third-neighbor interactions. This contrasts the behavior of Au/Pd(111) alloys, where there were only nearest-neighbor interactions between the surface gold and palladium atoms. The presence of longer-range interactions was confirmed by LEED, which showed c(2 × 2) structures for palladium coverages between 0.5 and ∼0.75 monolayers (ML) and a (3 × 3) pattern between 0.5 and ∼0.85 ML. The surface structure was simulated using first-, second-, and third-neighbor interactions using Monte Carlo methods and was successfully able to reproduce the experimentally observed LEED patterns. The simulations were then used to calculate the variation in coverage of bridge-bonded carbon monoxide on the Au/Pd(100) alloy as a function of alloy composition, which also agreed well with experiment.
AB - The distribution of gold atoms on the surface of a Au/Pd(100) alloy with various gold coverages was explored using density functional theory (DFT) calculations and measurements of the low-energy electron diffraction (LEED) patterns. DFT calculation revealed the presence of first-, second-, and third-neighbor interactions. This contrasts the behavior of Au/Pd(111) alloys, where there were only nearest-neighbor interactions between the surface gold and palladium atoms. The presence of longer-range interactions was confirmed by LEED, which showed c(2 × 2) structures for palladium coverages between 0.5 and ∼0.75 monolayers (ML) and a (3 × 3) pattern between 0.5 and ∼0.85 ML. The surface structure was simulated using first-, second-, and third-neighbor interactions using Monte Carlo methods and was successfully able to reproduce the experimentally observed LEED patterns. The simulations were then used to calculate the variation in coverage of bridge-bonded carbon monoxide on the Au/Pd(100) alloy as a function of alloy composition, which also agreed well with experiment.
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U2 - 10.1021/jp2107445
DO - 10.1021/jp2107445
M3 - Article
AN - SCOPUS:84863393561
SN - 1932-7447
VL - 116
SP - 4692
EP - 4697
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
IS - 7
ER -