Paper Title:
Rational Design of TiO2-Based Anode Materials Using Computer Modelling
  Abstract

On the basis of advanced computer simulations a relationship between the structure and the phase behaviour of Li-intercalated titanates is established. The relationship is based on the charge transfer occurring upon intercalation and strong coupling between electronic and structural degree of freedom. Furthermore, a model inferring phase behaviour of lithiated titanates on consideration of the properties of the parent phase is proposed. As an example, the model is used here for screening of prospective morphologies that would exhibit considerable enhancement of Li-uptake on the nanoscale.

  Info
Periodical
Defect and Diffusion Forum (Volumes 312-315)
Edited by
Andreas Öchsner, Graeme E. Murch and João M.P.Q. Delgado
Pages
1085-1090
DOI
10.4028/www.scientific.net/DDF.312-315.1085
Citation
M. V. Koudriachova, "Rational Design of TiO2-Based Anode Materials Using Computer Modelling", Defect and Diffusion Forum, Vols. 312-315, pp. 1085-1090, 2011
Online since
April 2011
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Price
$32.00
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