Title

Alkali-induced effects on metal substrates and coadsorbed molecules

Authors

Authors

T. S. Rahman; S. Stolbov;F. Mehmood

Comments

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Abbreviated Journal Title

Appl. Phys. A-Mater. Sci. Process.

Keywords

ELECTRONIC-STRUCTURE; CARBON-MONOXIDE; CHARGE-TRANSFER; SURFACE; ADSORPTION; POTASSIUM; ENERGY; DISSOCIATION; RU(001); STATES; Materials Science, Multidisciplinary; Physics, Applied

Abstract

We present results of ab initio electronic structure calculations based on density functional theory which show in detail several effects of alkali adsorption on metal substrates and on molecules coadsorbed on the substrate. First, calculations of the isoelectronic reactivity index demonstrate a dramatic enhancement of the electronic polarizability of the metal substrate extending it several angstroms into the vacuum. This phenomenon is traceable to an unusual feature induced in the surface potential on alkali adsorption. The effect appears to be general and helps explain the observed substantial decrease in the vibrational frequency of molecules such as CO and O-2 when co-adsorbed with alkalis on metal surfaces. Next, for the oxidation of CO on Pd(111), we illustrate the changes in the reaction pathway and activation energy barriers induced in the presence of coadsorbed K.

Journal Title

Applied Physics a-Materials Science & Processing

Volume

87

Issue/Number

3

Publication Date

1-1-2007

Document Type

Article

Language

English

First Page

367

Last Page

374

WOS Identifier

WOS:000244950900005

ISSN

0947-8396

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