Confinement effects on alloy reactivity

Density functional theory is used to characterize reactivity in systems confined between alloy surfaces separated by a gap from three to 10 Å. It is found that the proximity of a second surface alters the geometric and electronic properties of the first one, and the changes are related to the nature...

Full description

Saved in:
Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2010-10, Vol.12 (39), p.12466-12471
Main Authors: RAMIREZ-CABALLERO, Gustavo E, BALBUENA, Perla B
Format: Article
Language:English
Subjects:
Chemistry
Exact sciences and technology
General and physical chemistry
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Density functional theory is used to characterize reactivity in systems confined between alloy surfaces separated by a gap from three to 10 Å. It is found that the proximity of a second surface alters the geometric and electronic properties of the first one, and the changes are related to the nature of the interacting surfaces. These phenomena are explored by analysis of the dissociation of molecular oxygen and that of water in the confined systems. The results suggest that such confinement effects may be further designed for specific applications by tuning the alloy composition.
ISSN:1463-9076
1463-9084
DOI:10.1039/c0cp00464b