Ab initio thermodynamic optimization of Ni-rich Ni-Co-Mn oxide cathode coatings

doi:10.1016/j.jpowsour.2019.227693

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	Ab initio thermodynamic optimization of Ni-rich Ni-Co-Mn oxide cathode coatings
	Liu, Bo ; Liu, Jian ; Yang, Jiong ; Wang, Da ; Ye, Caichao ; Wang, Deyu ; Avdeev, Maxim ; Shi, Siqi ; Yang, Jihui ; Zhang, Wenqing
刊名	JOURNAL OF POWER SOURCES
	2020
卷号	450
关键词	IMPROVED ELECTROCHEMICAL PERFORMANCE POSITIVE-ELECTRODE MATERIALS ATOMIC LAYER DEPOSITION LINI0.5CO0.2MN0.3O2 CATHODE THERMAL-STABILITY CYCLING PERFORMANCE 1ST PRINCIPLES SIGNIFICANT IMPROVEMENT PHOSPHO-OLIVINES LITHIUM
DOI	10.1016/j.jpowsour.2019.227693
英文摘要	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.
学科主题	Chemistry ; Electrochemistry ; Energy & Fuels ; Materials Science
内容类型	期刊论文
源URL	[http://ir.nimte.ac.cn/handle/174433/19937]
专题	2020专题
作者单位	1.Zhang, WQ (corresponding author), Southern Univ Sci & Technol, Shenzhen Inst Quantum Sci & Technol, Shenzhen 518055, Guangdong, Peoples R China. 2.Yang, JH (corresponding author), Univ Washington, Dept Mat Sci & Engn, Seattle, WA 98195 USA. 3.Shi, SQ (corresponding author), Shanghai Univ, Mat Genome Inst, Shanghai 200444, Peoples R China. 4.Zhang, WQ (corresponding author), Southern Univ Sci & Technol, Dept Phys, Shenzhen 518055, Guangdong, Peoples R China.
推荐引用方式 GB/T 7714	Liu, Bo,Liu, Jian,Yang, Jiong,et al. Ab initio thermodynamic optimization of Ni-rich Ni-Co-Mn oxide cathode coatings[J]. JOURNAL OF POWER SOURCES,2020,450.
APA	Liu, Bo.,Liu, Jian.,Yang, Jiong.,Wang, Da.,Ye, Caichao.,...&Zhang, Wenqing.(2020).Ab initio thermodynamic optimization of Ni-rich Ni-Co-Mn oxide cathode coatings.JOURNAL OF POWER SOURCES,450.
MLA	Liu, Bo,et al."Ab initio thermodynamic optimization of Ni-rich Ni-Co-Mn oxide cathode coatings".JOURNAL OF POWER SOURCES 450(2020).