Adsorption and decomposition of H2O on cobalt surfaces: A DFT study
| Autor: | Xianqi Dai, F.F. Ma, Z.Y. Jiao, S.H. Ma |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
General Physics and Astronomy
chemistry.chemical_element 02 engineering and technology 010402 general chemistry Photochemistry 01 natural sciences Dissociation (chemistry) law.invention Metal Adsorption Magazine law Desorption Organic chemistry Surfaces and Interfaces General Chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 0104 chemical sciences Surfaces Coatings and Films chemistry visual_art visual_art.visual_art_medium Density functional theory 0210 nano-technology Science technology and society Cobalt |
| Zdroj: | Applied Surface Science. 384:10-17 |
| ISSN: | 0169-4332 |
| DOI: | 10.1016/j.apsusc.2016.05.019 |
| Popis: | Water adsorption and dissociation on clean and O-covered Co(100), Co(110) and Co(111) surfaces are studied using the density functional theory calculations. The results indicate that molecular water weakly binds to the surfaces and is feasible to desorption from the clean surfaces. Moreover, the pre-adsorption of O atom increases the binding of water to the surfaces, and prominently decreases the activation barriers of water dissociation into OH, especially on Co(110) surface. In contrast, the activation barrier for OH dissociation is slightly affected in the presence of O atom. Overall, this study reveals that O-assisted H2O favorably adsorbs dissociatively, forming OH chemisorbed on the surfaces, which further hinders H2O dissociation, and also illustrates the fact that molecular water dissociation is structure-sensitive on metal surfaces. |
| Databáze: | OpenAIRE |
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