Sub-surface Oxygen and Surface Oxide Formation at Ag(111): A Density-functional Theory Investigation

Details Sub-surface Oxygen and Surface Oxide Formation at Ag(111): A Density-functional Theory Investigation Sub-surface Oxygen and Surface Oxide Formation at Ag(111): A Density-functional Theory Investigation

2003-02-06

arxiv.org/abs/cond-mat/0302122v1

Phys. Rev. B 67, 045408 (2003)

Physics

Condensed Matter

Materials Science

17 pages including 14 figures, Related publications can be found at http://www.fhi-berlin.mpg.de/th/paper.html

Scientific paper

10.1103/PhysRevB.67.045408

To help provide insight into the remarkable catalytic behavior of the oxygen/silver system for heterogeneous oxidation reactions, purely sub-surface oxygen, and structures involving both on-surface and sub-surface oxygen, as well as oxide-like structures at the Ag(111) surface have been studied for a wide range of coverages and adsorption sites using density-functional theory. Adsorption on the surface in fcc sites is energetically favorable for low coverages, while for higher coverage a thin surface-oxide structure is energetically favorable. This structure has been proposed to correspond to the experimentally observed (4x4) phase. With increasing O concentrations, thicker oxide-like structures resembling compressed Ag2O(111) surfaces are energetically favored. Due to the relatively low thermal stability of these structures, and the very low sticking probability of O2 at Ag(111), their formation and observation may require the use of atomic oxygen (or ozone, O3) and low temperatures. We also investigate diffusion of O into the sub-surface region at low coverage (0.11 ML), and the effect of surface Ag vacancies in the adsorption of atomic oxygen and ozone-like species. The present studies, together with our earlier investigations of on-surface and surface-substitutional adsorption, provide a comprehensive picture of the behavior and chemical nature of the interaction of oxygen and Ag(111), as well as of the initial stages of oxide formation.

Affiliated with

Also associated with

No associations

Rating

Sub-surface Oxygen and Surface Oxide Formation at Ag(111): A Density-functional Theory Investigation does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Sub-surface Oxygen and Surface Oxide Formation at Ag(111): A Density-functional Theory Investigation, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Sub-surface Oxygen and Surface Oxide Formation at Ag(111): A Density-functional Theory Investigation will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-99417