Repozytorium Uniwersytetu Jagiellońskiego

Periodic DFT study of the tetragonal ZrO_{2} nanocrystals : equilibrium morphology modeling and atomistic surface hydration thermodynamics

Periodic DFT study of the tetragonal ZrO_{2} ...

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dc.contributor.author Piskorz, Witold [SAP11017642] pl
dc.contributor.author Gryboś, Joanna [SAP14004101] pl
dc.contributor.author Zasada, Filip [SAP14000077] pl
dc.contributor.author Zapała, Piotr pl
dc.contributor.author Cristol, Sylvain pl
dc.contributor.author Paul, Jean-Francois pl
dc.contributor.author Sojka, Zbigniew [SAP11011573] pl
dc.date.accessioned 2015-09-17T16:08:24Z
dc.date.available 2015-09-17T16:08:24Z
dc.date.issued 2012 pl
dc.identifier.issn 1932-7447 pl
dc.identifier.uri http://ruj.uj.edu.pl/xmlui/handle/item/15709
dc.language eng pl
dc.title Periodic DFT study of the tetragonal ZrO_{2} nanocrystals : equilibrium morphology modeling and atomistic surface hydration thermodynamics pl
dc.type JournalArticle pl
dc.description.physical 19307-19320 pl
dc.identifier.weblink http://pubs.acs.org/doi/abs/10.1021/jp3050059 pl
dc.abstract.en A thorough periodic DFT/PW91 study of water sorption (0.1 < Θ < 1) on tetragonal ZrO 2 ( P 4 2 / nmc ) nanocrystals was performed by means of the plane-wave periodic DFT calculations complemented by atomistic thermodynamics. All (101), (001), (100), (111), and (110) planes exposed by faceted t -ZrO 2 nanocrystals were taken into account, and their atomic structure, surface reconstruction, and stabilization upon water adsorption were systematically investigated and analyzed in detail. Using the calculated surface energies of the reconstructed planes, a doubly truncated tetragonal-bipyramidal shape of the tetragonal zirconia nanocrystallites in dry and wet conditions was predicted by means of the Wul ff construction. The results remain in very good agreement with the experimental HR-TEM images. For each of the exposed planes, the computed changes in the free enthalpy of water adsorption under speci fi ed hydration conditions were used to construct two-dimensional surface coverage versus temperature and pressure diagrams, θ hkl = f ( T , p H 2 O ). The predicted temperature dependence of total adsorption Θ ( T ) and d Θ /d T patterns compare well with water TPD experiments. It was found that water adsorption/desorption occurs in a tri-(101), bi-(001) and (111), and a monomodal (100) way. To epitomize the overall water adsorption thermodynamics at the macroscopic scale, a multisite Langmuir and Fowler − Guggenheim isotherms were calculated and interpreted in terms of intermolecular and interfacial interactions between the adspecies and the surface. pl
dc.description.volume 116 pl
dc.description.number 36 pl
dc.description.points 35 pl
dc.identifier.doi 10.1021/jp3050059 pl
dc.identifier.eissn 1932-7455 pl
dc.title.journal The Journal of Physical Chemistry. C pl
dc.language.container eng pl
dc.date.accession 2015-09-17 pl
dc.affiliation Wydział Chemii : Zakład Chemii Nieorganicznej pl
dc.subtype Article pl
dc.pbn.affiliation USOS62500:UJ.WCh pl
.pointsMNiSW [2012 A]: 35


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