Lithium-ion battery as a clean energy storage device, as it is widely used in our daily lives, its security issues are also getting more and more attention, such as the recent occurrence of cell phone charging in the process of fire or explosion. Li (NixMnyCoz) O2 (NMC) (x + y + z = 1) has the highest theoretical capacity, easy synthesis and relatively low price. It is the most widely used positive electrode for lithium ion battery Materials such as the cathode materials used in most mobile phones and Tesla electric vehicles are also key cathode materials for the significant innovation project of the national electric vehicle battery underway that is being carried out by Shenzhen University of New Material Science and Technology co-operated by Shenzhen University. However, its safety performance is poor. When it is overcharged or heated, it is easy to cause structural damage or phase change. Oxygen is released from the crystal lattice and easily ignites when in contact with the organic electrolyte, causing serious explosion. This has also become a major challenge for its application to electric vehicle battery.

Theoretical calculations and experimental measurements obtained ternary layered charge (delithiation) process of change in the initial deoxygenation temperature

Professor Pan Feng from Peking University Shenzhen Institute of New Materials, Institute of Materia Medica, conducted a systematic study on the ternary layered NMC material of lithium batteries and systematically studied the diffusion mechanism of lithium and the performance of high and low temperature (J. Am. Chem. Soc. , 2015, 137 (26), pp 8364) and found that NMC622 has the best high and low temperature performance (Advanced Energy Materials 2015, DOI: 10.1002 / aenm.201501309). Recently, they first-principles calculations and experimental verification and found that the stability of the ternary layered cathode material with the lattice structure of the most unstable oxygen, and oxygen stability by its basic coordination unit (TM (Ni, Mn, Co) 3-O-Li3-x ': Each oxygen coordinates with three transition metal ions in the transition metal layer while coordinating with 0 to 3 lithium ions in the lithium layer. Through this model, they systematically revealed the regulation of oxygen stability by factors such as lithium content in layered materials, transition metal elements content and valence state, Ni / Li anti-potential defects and so on. This will provide important clues and theoretical guidance for the future optimization of the stability of ternary layered lithium ion batteries. The above research results in the full text published in the international well-known journal "Journal of the American Chemical Society" (J.Am.Chem.Soc., 2016,138,13326,13334) on.

New Materials Institute distinguished researcher Zheng Jiaxin, 2014 doctoral candidate Liu Tongchao, master graduate Huzong Xiang for the above work co-author, Professor Pan Feng as the corresponding author. Cooperative units include Argonne National Laboratory, Northwest Pacific National Laboratory, Shenzhen Tianjiao, Watermarr and other lithium-ion battery companies. The above work has received a major project of National Materials Genomics, Guangdong Provincial Innovation Team, Shenzhen Science and Technology Innovation Fund.

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