A semiempirical quantum chemistry approach to possible structures and energies of hydrogen atoms adsorbed on Pt(100) and Pt(111) clusters at a simulated Pt/aqueous electrochemical interface
Extended Hueckel molecular orbital calculations for the adsorption of H-atoms in a simulated aqueous electrochemical environment on Pt(111) and Pt(100) clusters were made. Different adsorbate configurations were considered. H-atom adsorption on hollow sites coadsorbed with an on top OH-species for P...
Guardado en:
| Autores principales: | , |
|---|---|
| Formato: | Articulo |
| Lenguaje: | Inglés |
| Publicado: |
1996
|
| Materias: | |
| Acceso en línea: | http://sedici.unlp.edu.ar/handle/10915/118641 |
| Aporte de: |
| Sumario: | Extended Hueckel molecular orbital calculations for the adsorption of H-atoms in a simulated aqueous electrochemical environment on Pt(111) and Pt(100) clusters were made. Different adsorbate configurations were considered. H-atom adsorption on hollow sites coadsorbed with an on top OH-species for Pt(111), and H-atom adsorption on bridge sites for Pt(100) are favoured. At potentials lower than the hydrogen electrode equilibrium potential, H-adatom configurations involving subsurface Pt atoms can also be formed. For both Pt(111) and Pt(100), these structures are probably related to species involved in the H-atom electrosorption and hydrogen evolution reaction. |
|---|