Periodic Density Functional Theory and Atomistic Thermodynamic Studies of Cobalt Spinel Nanocrystals in Wet Environment: Molecular Interpretation of Water Adsorption Equilibria | Health & Environmental Research Online (HERO)

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Citation
Tags

HERO ID

1575994

Reference Type

Journal Article

Title

Periodic Density Functional Theory and Atomistic Thermodynamic Studies of Cobalt Spinel Nanocrystals in Wet Environment: Molecular Interpretation of Water Adsorption Equilibria

Author(s)

Zasada, F; Piskorz, W; Cristol, S; Paul, JF; Kotarba, A; Sojka, Z

Year

2010

Is Peer Reviewed?

Yes

Journal

Journal of Physical Chemistry C
ISSN: 1932-7447
EISSN: 1932-7455

Volume

114

Issue

Page Numbers

22245-22253

DOI

10.1021/jp109264b

Web of Science Id

WOS:000285236800049

Abstract

In this paper we present a theoretical study of water
sorption on cobalt spinel nanocrystals by means of plane-wave periodic density functional theory
(DFT) calculations jointly with statistical thermodynamics. The three most stable (100), (110),
and (111) planes exposed by Co(3)O(4) were considered, and their stabilization upon water
adsorption is discussed in detail. The calculated changes in free enthalpy of the investigated
system under different hydration conditions along with the Wulff construction were used to
predict the rhombicuboctahedral equilibrium morphology of cobalt spinel nanocrystals in different
conditions, which corresponds very well to the experimental transmission electron microscopic
(TEM) images. Two-dimensional surface coverage versus temperature and pressure diagrams were
constructed for each of the examined (100), (110), and (111) planes to illustrate water
adsorption processes in a concise way.