Mechanism of Li+/electron conductivity in rutile and anatase TiO2 nanoparticles
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 towards 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.
- Research Organization:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 994031
- Report Number(s):
- PNNL-SA-74645; TRN: US201024%%217
- Journal Information:
- Journal of Physical Chemistry C, 114(47):20277–20283, Vol. 114, Issue 47; ISSN 1932-7447
- Country of Publication:
- United States
- Language:
- English
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