Dataset Information

Water Structures Reveal Local Hydrophobicity on the In₂O₃(111) Surface.

ABSTRACT: Clean oxide surfaces are generally hydrophilic. Water molecules anchor at undercoordinated surface metal atoms that act as Lewis acid sites, and they are stabilized by H bonds to undercoordinated surface oxygens. The large unit cell of In₂O₃(111) provides surface atoms in various configurations, which leads to chemical heterogeneity and a local deviation from this general rule. Experiments (TPD, XPS, nc-AFM) agree quantitatively with DFT calculations and show a series of distinct phases. The first three water molecules dissociate at one specific area of the unit cell and desorb above room temperature. The next three adsorb as molecules in the adjacent region. Three more water molecules rearrange this structure and an additional nine pile up above the OH groups. Despite offering undercoordinated In and O sites, the rest of the unit cell is unfavorable for adsorption and remains water-free. The first water layer thus shows ordering into nanoscopic 3D water clusters separated by hydrophobic pockets.

SUBMITTER: Chen H

PROVIDER: S-EPMC9798908 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Publications

Water Structures Reveal Local Hydrophobicity on the In2O3(111) Surface.

Chen Hao H Blatnik Matthias A MA Ritterhoff Christian L CL Sokolović Igor I Mirabella Francesca F Franceschi Giada G Riva Michele M Schmid Michael M Čechal Jan J Meyer Bernd B Diebold Ulrike U Wagner Margareta M

ACS nano 20221130 12

Clean oxide surfaces are generally hydrophilic. Water molecules anchor at undercoordinated surface metal atoms that act as Lewis acid sites, and they are stabilized by H bonds to undercoordinated surface oxygens. The large unit cell of In2O3(111) provides surface atoms in various configurations, which leads to chemical heterogeneity and a local deviation from this general rule. Experiments (TPD, XPS, nc-AFM) agree quantitatively with DFT calculations and show a series of di ...[more]

PMID: 36449748

Similar Datasets

Project description:BackgroundIn order to regulate water flow, hydraulic structures such as weirs or checks, frequently equipped with gates, are used. Water can flow below or over the gate or, simultaneously, over and below the gate. Both diversifications of hydraulic gradient, being an effect of damming up a river by the structure and shear stresses at the bed, which exceeds the critical shear stress value, invoke the local scouring downstream the structure. This phenomenon has been studied in laboratory and field conditions for many years, however Researchers do not agree on the parameters that affect the size of the local scour and the intensity of its formation. There are no universal methods for estimating its magnitude However, solutions are sought in the form of calculation formulas typical for the method of flow through the structure, taking into account the parameters that characterize a given structure. These formulas are based on factors that affect the size of the local scours, that is, their dimensions and location. Examples of such formulas are those contained in this article: Franke (1960), Straube (1963), Tarajmovič (1966), Rossinski & Kuzmin (1969) equations. The need to study this phenomenon results from the prevalence of hydrotechnical structures equipped with gates (from small gated checks to large weirs) and from potential damage that may be associated with excessive development of local erosion downstream, including washing of foundations and, consequently, loss of stability of the structure.MethodsThis study verifies empirical formulas applied to estimate the geometry parameters of a scour hole on a laboratory model of a structure where water is conducted downstream the gate with bottom reinforcements of various roughness. A specially designed remote-controlled measuring device, equipped with laser scanner, was applied to determine the shape of the sandy bottom. Then the formula optimization is conducted, using Monte Carlo sampling method, followed by verification of field conditions.ResultsThe suitability of a specially designed device, equipped with laser scanner for measuring the bottom shape in laboratory conditions was demonstrated. Simple formula describing local scour geometry in laboratory conditions was derived basing on the Straube formula. The optimized formula was verified in field conditions giving very good comparative results. Therefore, it can be applied in engineering and designing practices.

Dataset Information

Water Structures Reveal Local Hydrophobicity on the In₂O₃(111) Surface.

Publications

Water Structures Reveal Local Hydrophobicity on the In<sub>2</sub>O<sub>3</sub>(111) Surface.

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

Tweets