Prediction of TiO2 nanoparticle phase and shape transitions controlled by surface chemistry.
The effects of surface chemistry on the morphology and phase stability of titanium dioxide nanoparticles have been investigated using a thermodynamic model based on surface free energies and surface tensions obtained from first principles calculations. It has been found that surfaces representing acidic and alkaline conditions have a significant influence on both the shape of the nanocrystals and the anatase-to-rutile transition size. The latter introduces the possibility of inducing phase transitions by changing the surface chemistry.
Barnard
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Center for Nanoscale Materials, Materials Science Division, Argonne National Laboratory, 9700 South Cass Ave, Argonne, Illinois 60439, USA. amanda.barnard@anl.gov
Curtiss
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D003198:Computer Simulation; D003460:Crystallization / Q000379:methods*; D006863:Hydrogen-Ion Concentration; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D036103:Nanotechnology / Q000379:methods*; D043942:Nanotubes / Q000032:analysis / Q000737:chemistry* / Q000648:ultrastructure*; D010316:Particle Size; D044367:Phase Transition; D013499:Surface Properties; D014025:Titanium / Q000032:analysis / Q000737:chemistry*
C009495:titanium dioxide; D014025:Titanium