Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 114, Issue 47, Pages 20277-20283Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp107982c
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Funding
- Pacific Northwest National Laboratory (PNNL) under the Transformational Materials Science Initiative
- U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [KC020105-FWP12152]
- DOE [DE-AC05-76RL01830]
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Concurrent Li ion and electron conductivity in rutile and anatase TiO2 nanoparticles was studied using multiscale simulations. We show that charge transport in titania nanoparticles is determined by the competition of charge redistribution toward the particle boundaries and constant Li+ and electron fluxes. In nanoparticles smaller than the Debye length, the constant flux prevails and the conductivity has a dual ionic and electronic character, while for larger nanoparticles conductivity becomes predominately ionic. Simulations revealed that the temperature dependence of Li ion conductivity in anatase is very weak, while in rutile the conductivity decreases with temperature in small nanoparticles and increases in large nanoparticles.
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