Atomic configurations of Pd atoms in PdAu(111) and PdAu(100) surface alloys: Ab initio density functional calculations

作者：Gotsis H J; Rivalta I; Sicilia E; Russo N^*

来源：Chemical Physics Letters, 2009, 468(4-6): 162-165.

DOI：10.1016/j.cplett.2008.11.077

Atomic configurations of Pd substituents on the Au(1 1 1) and Au(1 0 0) surfaces are investigated by density functional periodic calculations, including relaxation effects. Pd atoms are found to form second neighbor ensembles on PdAu(1 1 1) and PdAu(1 0 0). The effects of alloying on the d-bands of the neighboring Au atoms are negligible. These special ensembles are of interest in the field of heterogeneous catalysis because of their ability to con. ne reactants in a small region.

• 出版日期2009-1-22