Periodic DFT study of the tetragonal ZrO 2 nanocrystals: Equilibrium morphology modeling and atomistic surface hydration thermodynamics

Journal of Physical Chemistry C

Volumn 116, Issue 36, 2012, Pages 19307-19320

  Piskorz, Witold ^a   Gryboś, Joanna ^a   Zasada, Filip ^a   Zapała, Piotr ^a   Cristol, Sylvain ^b   Paul, Jean François ^b   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

ATOMISTIC THERMODYNAMICS; DRY AND WET CONDITIONS; EQUILIBRIUM MORPHOLOGY; FREE ENTHALPY; INTERFACIAL INTERACTION; MACROSCOPIC SCALE; MULTISITE LANGMUIR; PERIODIC DFT; PERIODIC DFT CALCULATION; PLANE WAVE; PRESSURE DIAGRAMS; SURFACE HYDRATION; TEMPERATURE DEPENDENCE; TETRAGONAL ZIRCONIA; TWO-DIMENSIONAL SURFACE; WATER ADSORPTION; WATER SORPTION; WULFF CONSTRUCTION;

ADSORPTION; DENSITY FUNCTIONAL THEORY; DYES; HYDRATION; NANOCRYSTALS; THERMODYNAMICS; ZIRCONIA; ZIRCONIUM ALLOYS;

TWO DIMENSIONAL;

EID: 84866403299     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp3050059     Document Type: Article

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