Citation: Deng Liang, Yang Wen-Hui, Lyu Xing, Wei Shu-Feng, Wang Zheng, Wang Hui-Xian. In situ NMR diffusion coefficients assessment of lithium ion conductor using electrochemical priors and Arrhenius constraint-A computational study[J]. Chinese Chemical Letters, ;2017, 28(2): 362-366. doi: 10.1016/j.cclet.2016.10.009 shu

In situ NMR diffusion coefficients assessment of lithium ion conductor using electrochemical priors and Arrhenius constraint-A computational study

a.
Beijing National Laboratory for Molecular Sciences, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China
b.
Institute of Electrical Engineering, Chinese Academy of Sciences, Beijing 100190, China

Corresponding author: Deng Liang, dengl@pku.edu.cn;dengl@mail.iee.ac.cn
Received Date: 30 May 2016
Revised Date: 27 July 2016
Accepted Date: 2 September 2016
Available Online: 15 February 2016

Figures(8)

In situ NMR measurements of the diffusion coefficients, including an estimate of signal strength, of lithium ion conductor using diffusion-weighting pulse sequence are performed in this study. A cascade bilinear model is proposed to estimate the diffusion sensitivity factors of pulsed-field gradient using prior information of the electrochemical performance and Arrhenius constraint. The model postulates that the active lithium nuclei participating electrochemical reaction are relevant to the NMR signal intensity, when discharge rate or temperature condition is varying. The electrochemical data and the NMR signal strength show a highly fit with the proposed model according our simulation and experiments. Furthermore, the diffusion time is constrained by temperature based on Arrhenius equation of reaction rates dependence. An experimental calculation of Li₄Ti₅O₁₂ (LTO)/carbon nanotubes (CNTs) with the electrolyte evaluating at 20℃ is presented, which the b factor is estimated by the discharge rate.
- Lithium ion conductor,
- Diffusion coefficient,
- Nuclear magnetic resonance,
- Pulsed-field gradient,
- Electrochemical priors
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1.
沈阳化工大学材料科学与工程学院沈阳 110142