Periodic DFT and atomistic thermodynamic modeling of the surface hydration equilibria and morphology of monoclinic ZrO 2 nanocrystals

Journal of Physical Chemistry C

Volumn 115, Issue 49, 2011, Pages 24274-24286

  Piskorz, Witold ^a   Gryboś, Joanna ^a   Zasada, Filip ^a   Cristol, Sylvain ^b   Paul, Jean François ^b   Adamski, Andrzej ^a   Sojka, Zbigniew ^a  

^a JAGIELLONIAN UNIVERSITY   (Poland)

^b UNITÉ DE CATALYSE ET DE CHIMIE DU SOLIDE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORBATE LAYERS; ATOMISTIC THERMODYNAMICS; DFT STUDY; DRY AND WET; EQUILIBRIUM MORPHOLOGY; FREE ENTHALPY; MONOCLINIC ZIRCONIA; MULTISITE LANGMUIR; PERIODIC DFT; PLANE WAVE; PRESSURE DIAGRAMS; SURFACE ENERGIES; SURFACE HYDRATION; TEM IMAGES; TWO-DIMENSIONAL SURFACE; WATER ADSORPTION; WATER SORPTION; WULFF CONSTRUCTION;

ADSORPTION; DEWATERING; HYDRATION; MORPHOLOGY; NANOCRYSTALS; QUANTUM THEORY; STATISTICAL MECHANICS; SURFACE CHEMISTRY; THERMODYNAMICS; TWO DIMENSIONAL; ZIRCONIA; ZIRCONIUM ALLOYS;

SURFACE MORPHOLOGY;

EID: 83455162574     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp2086335     Document Type: Article

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