Atomic structure of water monolayer on anatase TiO 2 (101) surface
The molecular structure and interactions of interfacial water, i.e., the first monolayers of water adsorbed on surfaces, are critical to determine the microscopic properties of solid–liquid interfaces. In particular, interfacial water on TiO2 anatase (101) is of specific relevance to industrial, env...
| المؤلفون الرئيسيون: | , , , , , |
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| التنسيق: | Journal article |
| منشور في: |
American Chemical Society
2018
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| _version_ | 1826267887789146112 |
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| author | Dette, C Pérez-Osorio, M Mangel, S Giustino, F Jung, S Kern, K |
| author_facet | Dette, C Pérez-Osorio, M Mangel, S Giustino, F Jung, S Kern, K |
| author_sort | Dette, C |
| collection | OXFORD |
| description | The molecular structure and interactions of interfacial water, i.e., the first monolayers of water adsorbed on surfaces, are critical to determine the microscopic properties of solid–liquid interfaces. In particular, interfacial water on TiO2 anatase (101) is of specific relevance to industrial, environmental, and medical applications. However, owing to the complexity and challenges in sample preparation, direct observation has been limited to individual or short-range ordered water molecules adsorbed on anatase. In this article, we report the direct observation of an unprecedented long-range ordered water monolayer on TiO2 anatase (101). The adsorption structure and inter/intramolecular interactions of the water molecules have been investigated using scanning tunneling microscopy (STM) at 5 K in conjunction with density functional theory calculations. Additionally, the effect of STM tip-induced electric field was calculated to elucidate the ground-state structure of the water monolayer. The water molecules commensurately adsorb on the anatase (101) substrate; each oxygen atom of water forms a dative bond with one of its lone pair electrons to a surface Ti5c atom. The remaining lone pair electron and OH bonds are oriented in the surface plane resulting in hydrophobic properties. The herein presented results are important to understand the complex wetting properties of the TiO2 anatase surface. |
| first_indexed | 2024-03-06T21:01:09Z |
| format | Journal article |
| id | oxford-uuid:3aeb32d7-df89-45e3-b1a4-abfda2c41edc |
| institution | University of Oxford |
| last_indexed | 2024-03-06T21:01:09Z |
| publishDate | 2018 |
| publisher | American Chemical Society |
| record_format | dspace |
| spelling | oxford-uuid:3aeb32d7-df89-45e3-b1a4-abfda2c41edc2022-03-26T14:04:32ZAtomic structure of water monolayer on anatase TiO 2 (101) surfaceJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:3aeb32d7-df89-45e3-b1a4-abfda2c41edcSymplectic Elements at OxfordAmerican Chemical Society2018Dette, CPérez-Osorio, MMangel, SGiustino, FJung, SKern, KThe molecular structure and interactions of interfacial water, i.e., the first monolayers of water adsorbed on surfaces, are critical to determine the microscopic properties of solid–liquid interfaces. In particular, interfacial water on TiO2 anatase (101) is of specific relevance to industrial, environmental, and medical applications. However, owing to the complexity and challenges in sample preparation, direct observation has been limited to individual or short-range ordered water molecules adsorbed on anatase. In this article, we report the direct observation of an unprecedented long-range ordered water monolayer on TiO2 anatase (101). The adsorption structure and inter/intramolecular interactions of the water molecules have been investigated using scanning tunneling microscopy (STM) at 5 K in conjunction with density functional theory calculations. Additionally, the effect of STM tip-induced electric field was calculated to elucidate the ground-state structure of the water monolayer. The water molecules commensurately adsorb on the anatase (101) substrate; each oxygen atom of water forms a dative bond with one of its lone pair electrons to a surface Ti5c atom. The remaining lone pair electron and OH bonds are oriented in the surface plane resulting in hydrophobic properties. The herein presented results are important to understand the complex wetting properties of the TiO2 anatase surface. |
| spellingShingle | Dette, C Pérez-Osorio, M Mangel, S Giustino, F Jung, S Kern, K Atomic structure of water monolayer on anatase TiO 2 (101) surface |
| title | Atomic structure of water monolayer on anatase TiO 2 (101) surface |
| title_full | Atomic structure of water monolayer on anatase TiO 2 (101) surface |
| title_fullStr | Atomic structure of water monolayer on anatase TiO 2 (101) surface |
| title_full_unstemmed | Atomic structure of water monolayer on anatase TiO 2 (101) surface |
| title_short | Atomic structure of water monolayer on anatase TiO 2 (101) surface |
| title_sort | atomic structure of water monolayer on anatase tio 2 101 surface |
| work_keys_str_mv | AT dettec atomicstructureofwatermonolayeronanatasetio2101surface AT perezosoriom atomicstructureofwatermonolayeronanatasetio2101surface AT mangels atomicstructureofwatermonolayeronanatasetio2101surface AT giustinof atomicstructureofwatermonolayeronanatasetio2101surface AT jungs atomicstructureofwatermonolayeronanatasetio2101surface AT kernk atomicstructureofwatermonolayeronanatasetio2101surface |