Journal
JOURNAL OF POWER SOURCES
Volume 450, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.jpowsour.2019.227693
Keywords
Cathode coating; Li-ion batteries; First-principles calculations; Electrochemical stability; Chemical stability
Funding
- National Natural Science Foundation of China [U1630134, 51572273, 51622207, 51802187, 11874254]
- Shanghai Sailing Program [18YF1408700]
- Shanghai Subject Chief Scientist [16XD1401100]
- Guangdong Innovation Ream Project [2017ZT07C062]
- Shenzhen Pengcheng Scholarship programs
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The effectiveness of surface coatings in improving the stability and cycling performance of cathodes has been demonstrated since they are first proposed in the 1990's. However, the progress since then is made mostly using the trial-and-error method. Herein; an automated electrochemical-chemical stability design scheme based on first-principles thermodynamics calculations of reaction models is presented to optimize coatings for Ni-rich nickel-cobalt-manganese oxide (NCM) cathodes. Given that the coating must possess a wider electrochemical window than the cathode without the occurrence of Li-ion redistribution at the cathode/coating interface, the reaction energies of both lithium insertion/extraction and decomposition process associated with the coating are used as one of the two screening criteria. As the coating is also required to be chemically stable in Li residues and hydrofluoric-acid containing liquid environment, the positive reaction energy achieved by adjusting molar ratio of the components is used as another criterion. Using these two screening criteria, we demonstrate that lithium-containing metal phosphates, rather than previously suggested Li-containing metal oxides, are the optimal coatings for Ni-rich NCM cathodes, which is confirmed experimentally. The proposed approach is general and can be used to find optimal coating materials for any other cathodes.
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