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The Shape of TiO2-B Nanoparticles

Research output: Contribution to journalArticlepeer-review

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Author(s)

Yuri G. Andreev, Pooja M. Panchmatia, Zheng Liu, Stephen C. Parker, M. Saiful Islam, Peter G. Bruce

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Abstract

The shape of nanoparticles can be important in defining their properties. Establishing the exact shape of particles is a challenging task when the particles tend to agglomerate and their size is just a few nanometers. Here we report a structure refinement procedure for establishing the shape of nanoparticles using powder diffraction data. The method utilizes the fundamental formula of Debye coupled with a Monte Carlo-based optimization and has been successfully applied to TiO2-B nanoparticles. Atomistic modeling and molecular dynamics simulations of ensembles of all the ions in the nanoparticle reveal surface hydroxylation as the underlying reason for the established shape and structural features.

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Details

Original languageEnglish
Pages (from-to)6306-6312
Number of pages7
JournalJournal of the American Chemical Society
Volume136
Issue number17
Early online date8 Apr 2014
DOIs
Publication statusPublished - 30 Apr 2014

    Research areas

  • Atomistic Simulation, Lithium Insertion, Surgace-structures, Anatase, TIO2(B), Nanocrystals, Polymorphs, Morphology, Nanotubes, Storage

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