General Model for Water Monomer Adsorption on Close-Packed Transition and Noble Metal Surfaces
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.
- Publication:
-
Physical Review Letters
- Pub Date:
- May 2003
- DOI:
- 10.1103/PhysRevLett.90.216102
- Bibcode:
- 2003PhRvL..90u6102M
- Keywords:
-
- 68.43.Bc;
- 68.43.Fg;
- 82.65.+r;
- Ab initio calculations of adsorbate structure and reactions;
- Adsorbate structure;
- Surface and interface chemistry;
- heterogeneous catalysis at surfaces