General model for water monomer adsorption on close-packed transition and noble metal surfaces

Phys Rev Lett. 2003 May 30;90(21):216102. doi: 10.1103/PhysRevLett.90.216102. Epub 2003 May 27.


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.