Work

General Model for Water Monomer Adsorption on Close-Packed Transition and Noble Metal Surfaces

Year: 2003

Type: article

Abstract: Ab initio density functional theory has been used to investigate the adsorption of H2O on several close-packed transition and noble metal surfaces. A remarkably common binding mechanism has been identified. On every surface H2O binds preferentially at an atop adsorption site with the molecular dipole plane nearly parallel to the surface. This binding mode favors interaction of the H2O 1b(1) delocalized molecular orbital with surface wave functions.

Source: Physical Review Letters

DOI: 10.1103/physrevlett.90.216102

Authors: A. Michaelides, V. A. Ranea, P. L. de Andres, D. A. King

Institutions: University of Cambridge, Consejo Superior de Investigaciones Científicas, Consejo Nacional de Investigaciones Científicas y Técnicas, Instituto de Ciencia de Materiales de Madrid, Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas

Language: English

Topic: Surface Chemistry and Catalysis

Subfield: Physical and Theoretical Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: green

Funder: Engineering and Physical Sciences Research Council

OpenAlex ID: W2045103600