Thermodynamic properties of LiNiO2, LiCoO2, and LiMnO2 using density-functional theory

Paese, Lucas Tosin; Zeller, Philippe; Chatain, S.; Guéneau, C.

doi:10.1039/d3cp01771k

Cited by 5 publications

(1 citation statement)

References 102 publications

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“…In LIBs, Li is used in the anode as Li x C y (x = 1 and y = 6, typically) and in the cathode, e.g., as lithium metal oxides (LiMO 2 ), commonly LiCoO 2 (LCO) [7,16,17]. Due to the lower cost and the higher theoretical specific capacity, LiNi x Mn y Co z O 2 (x + y + z = 1; NMC) layered oxides will prevail over LCO [1,6,18]. In future slag systems, Mn will be present due to the use of NMC, presumably as a more cost-effective and health-friendly transition metal oxide in novel cathode materials.…”

Section: Introductionmentioning

confidence: 99%

Formation of Lithium-Manganates in a Complex Slag System Consisting of Li2O-MgO-Al2O3-SiO2-CaO-MnO—A First Survey

Schnickmann,

Hampel,

Schirmer

et al. 2023

Metals

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Due to the increasing demand for electromobility, the recovery of technologically relevant elements from spent Li-ion batteries is becoming increasingly important. Pyrometallurgical processing can deal with a broad range of input materials. Unfortunately, ignoble elements such as Li and Mn enter the slag. A novel approach to facilitate this processing is the Engineered Artificial Minerals (EnAM) strategy for the recovery of critical elements. The aim of this study is to investigate whether it is possible to stabilize Li in Li-manganates as the first crystallizate. For this purpose, synthetic oxide slags (Li, Mg, Al, Si, Ca, Mn) of varying compositions were made. The constituting compounds were identified using inductively coupled plasma optical emission spectrometry, powder X-ray diffraction, X-ray absorption near-edge structure analysis, and electron probe microanalysis. These results provide an understanding of the solidification process and the behavior of the elements of concern. Lithium-manganate(III) (LiMnO2) crystallized first, next to hausmannite (Mn2+Mn3+2O4) in a matrix consisting of wollastonite (CaSiO3) and larnite (Ca2SiO4). Within the structure of LiMnO2, Li and Mn can replace each other in certain proportions. By adding Al and Mg spinel, solid solutions between Mn2+Mn3+2O4, MnAl2O4, MgAl2O4 and LiMnO2 are expected and described by the stoichiometry formula: (Li(2x),Mg(1x),Mn(2+(1–x)))1+x(Al(2–z),Mn3+(z))2O4.

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