General Model for Water Monomer Adsorption on Close-Packed Transition and Noble Metal Surfaces
Angelos MichaelidesDepartment of Chemistry, University of Cambridge, Cambridge CB2 1EW, United KingdomVíctor A. RaneaInstituto de Ciencia de Materiales (CSIC), Cantoblanco, E-28049 Madrid, SpainP. L. de AndrésInstituto de Ciencia de Materiales (CSIC), Cantoblanco, E-28049 Madrid, SpainDavid A. KingDepartment of Chemistry, University of Cambridge, Cambridge CB2 1EW, United Kingdom
2003en
ABI
Аннотация
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.
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