Theoretical study of the interaction of a single water molecule with Pt(111) and Pt(100) clusters. Influence of the applied potential

A molecular orbital study of the decomposition of adsorbed water on single-crystal Pt(100) and Pt(111) faces has been performed by using the extended Huckel theory. Metal surfaces are simulated with different Pt sub n clusters, and applied potentials are introduced by shifting the valence band of th...

Full description

Saved in:
Bibliographic Details
Published in:Journal of physical chemistry (1952) 1988-05, Vol.92 (9), p.2512-2516
Main Authors: ESTIU, G, MALUENDES, S. A, CASTRO, E. A, ARVIA, A. J
Format: Article
Language:English
Subjects:
Applied sciences
Chemistry
Cross-disciplinary physics: materials science
rheology
Exact sciences and technology
General and physical chemistry
Materials science
Metals, semimetals and alloys
Metals. Metallurgy
Physics
Solid-gas interface
Specific materials
Surface physical chemistry
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:A molecular orbital study of the decomposition of adsorbed water on single-crystal Pt(100) and Pt(111) faces has been performed by using the extended Huckel theory. Metal surfaces are simulated with different Pt sub n clusters, and applied potentials are introduced by shifting the valence band of the clusters. The different surface reactivities are revealed through the activation energies for the decomposition of adsorbed water on the (100) and the (111) faces. The reaction appears to be favored for cathodic applied potentials. 26 ref.--AA
ISSN:0022-3654
1541-5740
DOI:10.1021/j100320a024