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 confine reactants in a small region. © 2008 Elsevier B.V. All rights reserved.
Atomic configurations of Pd atoms in PdAu(1 1 1) and PdAu(1 0 0) surface alloys: Ab initio density functional calculations / Gotsis, H.J.; Rivalta, I.; Sicilia, E.; Russo, N.*. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - STAMPA. - 468:4-6(2009), pp. 162-165. [10.1016/j.cplett.2008.11.077]
Atomic configurations of Pd atoms in PdAu(1 1 1) and PdAu(1 0 0) surface alloys: Ab initio density functional calculations
Rivalta, I.;
2009
Abstract
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 confine reactants in a small region. © 2008 Elsevier B.V. All rights reserved.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
