Skip to main content
×
Home
    • Aa
    • Aa

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

  • Christopher J. O’Brien (a1) and Donald W. Brenner (a1)
Abstract
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.

Copyright
Linked references
Hide All

This list contains references from the content that can be linked to their source. For a full set of references and notes please see the PDF or HTML where available.

H. Hayashi and Y. Hakuta , Materials 3, 37943817 (2010).

K. Sue , M. Suzuki , K. Arai , T. Ohashi , H. Ura , K. Matsui , Y. Hakuta , H. Hayashi , M. Watanabe , and T. Hiaki , Green Chem. 8, 634 (2006).

S. Takami , R. Hayakawa , Y. Wakayama , and T. Chikyow , Nanotechnology 21, 134009 (2010).

X. Wang , Y. Zhang , S. Wang , Z. Zhang , L. Fei , and Y. Qian , Cryst. Growth and Des. 6, 21632165 (2006).

H. Guo and A. S. Barnard , J. Mater. Chem. 21, 11566 (2011); 22, 161(2012).

G. Kresse and J. Furthmüller , Phys. Rev. B 54, 11169 (1996).

J. P. Perdew , K. Burke , and M. Ernzerhof , Phys. Rev. Lett. 78, 1396 (1997).

S. L. Dudarev , G. A. Botton , S. Y. Savrasov , C. J. Humphreys , and A. P. Sutton , Phys. Rev. B 57, 15051509 (1998).

D. J. Wesolowski , S. E. Ziemniak , L. M. Anovitz , M. L. Machesky , P. Bénézeth , and D. A. Palmer , in Aqueous Systems at Elevated Temperatures and Pressures: Physical Chemistry in Water, Steam and Hydrothermal Solutions, edited by D. A. Palmer , R. Fernández-Prini , and A. H. Harvey , 1st ed. (Elsevier Ltd., London, 2004), pp. 493595.

Recommend this journal

Email your librarian or administrator to recommend adding this journal to your organisation's collection.

MRS Online Proceedings Library (OPL)
  • ISSN: -
  • EISSN: 1946-4274
  • URL: /core/journals/mrs-online-proceedings-library-archive
Please enter your name
Please enter a valid email address
Who would you like to send this to? *
×

Keywords:

Metrics

Abstract views

Total abstract views: 67 *
Loading metrics...

* Views captured on Cambridge Core between September 2016 - 22nd September 2017. This data will be updated every 24 hours.