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  4. Adsorption of HPDX and CaHPOx (x=1, ...,4) molecules on anatase TiO2 (001) surfaces
 
research article

Adsorption of HPDX and CaHPOx (x=1, ...,4) molecules on anatase TiO2 (001) surfaces

Posternak, M.
•
Baldereschi, A.  
•
Delley, B.
January 1, 2019
Surface Science

perform DFT calculations within the COSMO framework to study the adsorption properties of the CaHPOx (x = 1,...,4) phosphate family, and of the related HPOx acids, on a paradigmatic anatase (001) surface. Of particular interest is CaHPO4, a precursor of hydroxyapatite, which forms during osseointegration of titanium implants. Our results, obtained within the COSMO framework, are based on total energy calculations, and are interpreted in terms of electronegativity differences between the relevant system components. They show that adsorption of HPOx and in particular of HPO4, is highly enhanced by the presence of Ca adatoms on the TiO2 substrate, a result which is in agreement with our previous work on the wettability of anatase surfaces. We also study the adsorption of CaHPOx molecules on TiO2 surfaces, and show that molecular adsorption is strongly favoured for x = 4, while for x = 1, 2 dissociative adsorption of HPOx molecules and Ca adatoms prevails.

  • Details
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Type
research article
DOI
10.1016/j.susc.2018.09.002
Web of Science ID

WOS:000455063000014

Author(s)
Posternak, M.
Baldereschi, A.  
Delley, B.
Date Issued

2019-01-01

Publisher

ELSEVIER SCIENCE BV

Published in
Surface Science
Volume

679

Start page

93

End page

98

Subjects

Chemistry, Physical

•

Physics, Condensed Matter

•

Chemistry

•

Physics

•

biomaterials

•

titanium dioxide

•

adsorption energy

•

phosphate adsorption

•

osseointegration

•

protein-adsorption

•

titanium

•

phosphate

•

calcium

•

hydrophilicity

•

brushite

•

implants

•

water

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LPS  
CPNMC  
Available on Infoscience
January 23, 2019
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/153949
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