Dissociative Adsorption of Water at (211) Stepped Metallic Surfaces by First-Principles Simulations
| Autor: | Davide Donadio, Rengin Peköz |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Chemistry
Hydrogen bond 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Dissociation (chemistry) 0104 chemical sciences Surfaces Coatings and Films Electronic Optical and Magnetic Materials General Energy Adsorption Chemical physics Desorption Selective adsorption Molecule Density functional theory Physical and Theoretical Chemistry Atomic physics 0210 nano-technology Self-ionization of water |
| Zdroj: | The Journal of Physical Chemistry C. 121:16783-16791 |
| ISSN: | 1932-7455 1932-7447 |
| DOI: | 10.1021/acs.jpcc.7b03226 |
| Popis: | Steps at high-index metallic surfaces display higher chemical reactivity than close-packed surfaces and may give rise to selective adsorption and partial dissociation of water. Inspired by differential desorption experiments, we have studied the adsorption and dissociation of water clusters and one-dimensional wires on Pt(211) by density functional theory and molecular dynamics simulations. These calculations reveal that water at the step edges of Pt(211) adsorbs more weakly than at Pt(221), but partial dissociation of adsorbed water clusters is energetically competitive. We observe that the one-dimensional structure proposed experimentally can be realized only by partially dissociated water wires. In addition, weaker adsorption allows the formation of structures in which a number of water molecules detach from the step and form weak hydrogen bonds with the terrace. This study is further extended to the energetics of small water clusters on (211) surfaces of Ir, Rh, and Pd. |
| Databáze: | OpenAIRE |
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