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Using First Principles Thermodynamics to Predict the Shape Surface Structure and Reactivity of Solvated Nanoparticles at High Temperatures and Pressures.

Published online by Cambridge University Press:  15 May 2013

Christopher J. O’Brien  and
Donald W. Brenner
Christopher J. O’Brien
Affiliation:
Department of Materials Science and Engineering, North Carolina State University Engineering Building 1, Campus Box 7907 Raleigh, NC 27695-7907, U.S.A.
Donald W. Brenner
Affiliation:
Department of Materials Science and Engineering, North Carolina State University Engineering Building 1, Campus Box 7907 Raleigh, NC 27695-7907, U.S.A.
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Abstract

Hydrothermal nanoparticle synthesis uses high temperature and pressure water to control the chemical processes that lead to specific compositions and structures. Analyses of the chemistry associated with this process have been mainly restricted to bulk thermodynamics in the form of quantities such as solubilities and empirical models based on experimental observations. In this paper we demonstrate for NiO and NiFe2O4 particles how effective reference chemical potentials derived from first principles calculations can be used to predict cluster shapes, nucleation barriers and surface reactivity. Implications for controlling the nanoparticle size and shape by adjusting pH and temperature will be discussed, as well as implications of these results in forming nanostructured materials by cluster condensation.

Keywords

hydrothermalmorphologycluster assembly
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1546: Symposium L – Nanoparticle Manufacturing, Functionalization, Assembly and Integration , 2013 , mrss13-1546-l09-25
Copyright
Copyright © Materials Research Society 2013 

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