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Origin of the Hydro...
Origin of the Hydrophobic Behaviour of Hydrophilic CeO2
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- Agosta, Lorenzo (författare)
- Uppsala universitet,Strukturkemi
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- Arismendi-Arrieta, Daniel (författare)
- Uppsala universitet,Strukturkemi
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- Dzugutov, Mikhail (författare)
- Uppsala universitet,Strukturkemi
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- Hermansson, Kersti, Professor (författare)
- Uppsala universitet,Strukturkemi
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(creator_code:org_t)
- Wiley-VCH Verlagsgesellschaft, 2023
- 2023
- Engelska.
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Ingår i: Angewandte Chemie International Edition. - : Wiley-VCH Verlagsgesellschaft. - 1433-7851 .- 1521-3773. ; 62:35
- Relaterad länk:
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https://doi.org/10.1...
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https://uu.diva-port... (primary) (Raw object)
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- The nature of the hydrophobicity found in rare-earth oxides is intriguing. The CeO2 (100) surface, despite its strongly hydrophilic nature, exhibits hydrophobic behaviour when immersed in water. In order to understand this puzzling and counter-intuitive effect we performed a detailed analysis of the water structure and dynamics. We report here an ab-initio molecular dynamics simulation (AIMD) study which demonstrates that the first water layer, in immediate contact with the hydroxylated CeO2 surface, is responsible for the effect behaving as a hydrophobic interface with respect to the rest of the liquid water. The hydrophobicity is manifested in several ways: a considerable diffusion enhancement of the confined liquid water as compared with bulk water at the same thermodynamic condition, a weak adhesion energy and few H-bonds above the hydrophobic water layer, which may also sustain a water droplet. These findings introduce a new concept in water/rare-earth oxide interfaces: hydrophobicity mediated by specific water patterns on a hydrophilic surface.
Ämnesord
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
- NATURVETENSKAP -- Kemi -- Materialkemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Materials Chemistry (hsv//eng)
Nyckelord
- Hydrophobicity
- Cerium Oxide
- Water
- Ab-initio Molecular Dynamics
- Interfaces
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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