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

A. Michaelides, V. A. Ranea, P. L. de Andres, and D. A. King
Phys. Rev. Lett. 90, 216102 – Published 27 May 2003

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 1b1 delocalized molecular orbital with surface wave functions.

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  • Received 5 December 2002

DOI:https://doi.org/10.1103/PhysRevLett.90.216102

©2003 American Physical Society

Authors & Affiliations

A. Michaelides1, V. A. Ranea2,3, P. L. de Andres2, and D. A. King1

  • 1Department of Chemistry, University of Cambridge, Cambridge CB2 1EW, United Kingdom
  • 2Instituto de Ciencia de Materiales (CSIC), Cantoblanco, E-28049 Madrid, Spain
  • 3Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas (CONICET,UNLP,CICPBA) Sucursal 4, Casilla de Correo 16 (1900) La Plata, Argentina

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Vol. 90, Iss. 21 — 30 May 2003

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