<div class="csl-bib-body">
<div class="csl-entry">Chen, H., Blatnik, M. A., Ritterhoff, C. L., Sokolović, I., Mirabella, F., Franceschi, G., Riva, M., Schmid, M., Čechal, J., Meyer, B., Diebold, U., & Wagner, M. (2022). Water Structures Reveal Local Hydrophobicity on the In₂O₃(111) Surface. <i>ACS Nano</i>, <i>16</i>(12), 21163–21173. https://doi.org/10.1021/acsnano.2c09115</div>
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dc.identifier.issn
1936-0851
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dc.identifier.uri
http://hdl.handle.net/20.500.12708/144313
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dc.description.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.
en
dc.language.iso
en
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dc.publisher
AMER CHEMICAL SOC
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dc.relation.ispartof
ACS Nano
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dc.subject
ab initio molecular dynamics simulations
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dc.subject
atomic force microscopy
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dc.subject
density functional theory
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dc.subject
indium oxide
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dc.subject
temperature-programmed desorption
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dc.subject
water adsorption
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dc.subject
water on oxides
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dc.title
Water Structures Reveal Local Hydrophobicity on the In₂O₃(111) Surface