Rational Design of TiO2-Based Anode Materials Using Computer Modelling

Abstract:

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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:

$35.00

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