d-electron frustration and the large fcc versus hcp binding preference in O adsorption on Pt(111)

Journal Article · Wed Oct 01 00:00:00 EDT 1997 · Physical Review, B: Condensed Matter

DOI:https://doi.org/10.1103/PhysRevB.56.10532· OSTI ID:553977

Feibelman, P J ^[1]

---

1. Sandia National Laboratories, Albuquerque, New Mexico 87185-1413 (United States)

First-principles calculations show that at saturation on Pt(111) terraces, O adatoms favor {open_quotes}fcc{close_quotes} over {open_quotes}hcp{close_quotes} sites by roughly 0.5 eV. This preference is a consequence of d-electron depletion between first- and second-neighbor Pt atoms in the fcc binding geometry, which does not occur in the hcp case. The source of the different d-electron distributions is the electrostatic requirement that the d hole on each Pt atom adjacent to an O lie along the line connecting the two. {copyright} {ital 1997} {ital The American Physical Society}

• Research Organization: Sandia National Laboratory
• DOE Contract Number: AC04-94AL85000
• OSTI ID: 553977
• Journal Information: Physical Review, B: Condensed Matter, Journal Name: Physical Review, B: Condensed Matter Journal Issue: 16 Vol. 56; ISSN PRBMDO; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
ADSORBENTS
ADSORPTION
BINDING ENERGY
DIFFUSION
OXYGEN
PLATINUM
SITE SELECTION
SORPTIVE PROPERTIES