Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 122, Issue 15, Pages 8065-8075Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.8b00230
Keywords
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Funding
- MINECO (Spain) [MTM2013-46553-C3-1-P, ENE2016- 81020-R]
- Iberdrola Foundation Grants for Research in Energy and Environment
- Basque Government - ELKARTEK Programme [KK-2016/00026]
- MTM [2016 76329-R]
- Basque Government through the BERC Program
- Spanish Ministry of Economy and Competitiveness MINECO: BCAM Severo Ochoa accreditation [SEV-2013-0323]
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Olivine NaFePO4 is a promising cathode material for Na-ion batteries. Intermediate phases such as Na0.66FePO4 govern phase stability during intercalation-deintercalation processes, yet little is known about Na+ diffusion in NaxFePO4 (0 < x < 1). Here we use an advanced simulation technique, Randomized Shell Mass Generalized Shadow Hybrid Monte Carlo Method (RSM-GSHMC) in combination with a specifically developed force field for describing NaxFePO4 over the whole range of sodium compositions, to thoroughly examine Na+ diffusion in this material. We reveal a novel mechanism through which Na+/Fe2+ antisite defect formation halts transport of Na+ in the main diffusion direction [010], while simultaneously activating diffusion in the [001] channels. A similar mechanism was reported for Li+ in LiFePO4, suggesting that a transition from one- to two-dimensional diffusion prompted by antisite defect formation is common to olivine structures, in general.
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