Citation: Chen Ning, Wang Yuxiao, Lei Chenghui, Liu Yang, Li Yang, Wang Lijun, Li Fushen. Identifying the Material Gene of Lithium Ion Diffusion Activation Energy by MGI Method[J]. Chemistry, ;2020, 83(1): 50-57. shu

Identifying the Material Gene of Lithium Ion Diffusion Activation Energy by MGI Method

Chen Ning ^1, ,
Wang Yuxiao ¹ ,
Lei Chenghui ¹ ,
Liu Yang ¹ ,
Li Yang ^1,2 ,
Wang Lijun ¹ ,
Li Fushen ¹

1.
School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing, 100083
2.
Department of Engineering Science and Materials, University of Puerto Rico, Mayaguez, Puerto Rico 00681-9044, USA

Received Date: 9 June 2019
Accepted Date: 8 October 2019

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The application of lithium-ion batteries involves key materials such as cathode and anode, electrolytes. The diffusion of lithium ions in materials is the core microscopic process. Through experimental measurements and theoretical calculations, we can find excellent materials with low lithium-ion diffusion activation energy, but with a good activation energy parameter, we cannot clarify what the influencing factors are, nor can we optimize existing materials and discover new lithium batteries material. In this paper, using MGI research ideas, using the first-principles calculation of the activation energy parameters of more than 40 typical systems, combined with the calculation results of the energy band structure characteristics, and through data analysis, we have identified the influence of lithium-ion diffusion in the lattice structure. The role of activation energy influenced by gene parameters such as valence band width and d orbital proportion in valence band was determined. These results reflect the necessity of the study of the overall characteristics of the lithium ion material band, and also reflect the advantages and characteristics of the MGI research method.
- Lithium ion battery,
- Diffusion activation energy,
- Solid electrolyte,
- Big Data
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