The basic physical properties of Li2MnO3 and LiMn2O4 cathode materials

Xu, Jialiang; Zhu, Siyuan; Xu, Zhenming; Zhu, Hong

doi:10.1016/j.commatsci.2023.112426

Cited by 5 publications

(2 citation statements)

References 46 publications

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“…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. The spinel LiMn 2 O 4 (LMO), LiMnO 2 or Li and Mn-rich layered oxides have been intensively studied for Co replacements [16,[19][20][21][22]. Despite the Jahn-Teller deformation of the Mn 3+ , which can destabilize the lattice framework, ongoing studies indicate that pure LiMnO 2 electrodes will be available in the future [23].…”

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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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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“…The process of searching for a new cathode with higher capacity is being advanced by scientific knowledge. Li 2 MnO 3 , lithium-rich layered Mn-based oxide cathode, has achieved much attention from the researchers because it has a higher energy density, is lighter and is cheaper than the commercial cathodes [16][17][18][19][20][21][22][23][24][25][26][27]. However, Li 2 MnO 3 has a variety of obvious weaknesses such as unstable structures, small electrical conductivity, voltage drop during charge/discharge procedures and oxygen removal process [28][29][30][31][32].…”

Section: Introductionmentioning

confidence: 99%

Effects of different Ti concentrations doping on Li₂MnO₃ cathode material for lithium-ion batteries via density functional theory

Thajitr,

Busayaporn,

Sukkabot

2024

Phys. Scr.

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Li2MnO3 is extensively studied for a cathode material in lithium-ion batteries because of its high voltage and specific capacity. Nevertheless, it has the disadvantages due to low conductivity and Li-ion diffusion. To modify its performance, we determine the structure stability and electronic properties of Li2MnO3 cathodes doped with different Ti-ion concentrations using the spin-polarized density functional theory including the Hubbard term (DFT + U). For the calculations, cell parameters, formation energies, band gaps, total density of states, partial density of states and stability voltages are determined. The results highlight that the expansion of the cell volumes by Ti-ion impurities has a positive effect on the diffusion of Li ions in these cathodes. Because of the minor voltage changes, Li2MnO3 cathode doped with a Ti-ion concentration of 0.250 exhibits the highest voltage stability. Overall, these results are effective for the lithium-ion battery application based on Ti-doped Li2MnO3 cathodes.

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Experimental and Computational Elucidation of the Li₂MnO₃-Mediated Mechanism for CO Oxidation-Capture

Hernández-Fontes,

Vallejo Narváez,

Pfeiffer

et al. 2024

Chem. Mater.

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Using a combination of thermogravimetric and sorption/desorption experiments along with theoretical calculations, this study presents a comprehensive investigation of the CO oxidation-capture mechanism catalyzed by lithium manganate (Li 2 MnO 3 ). Experimental results demonstrate efficient CO oxidation-capture by Li 2 MnO 3 across a broad temperature range. However, the introduction of CO 2 into the reaction flow induces significant changes in the CO oxidation-capture process. Specifically, CO 2 alters the sorption−desorption equilibrium toward carbonate formation, leading to decreased CO capture efficiency and increased CO 2 partial pressure owing to elevated activation energy. Theoretical calculations based on a cluster model explain the experimental observations of the primary CO oxidation pathway on the Li 2 MnO 3 surface. This pathway involves the formation of intermediates for CO capture, CO 2 generation, and subsequent release, leading to activation of the surface from Li 2 MnO 3 to Li 2 MnO 3−δ . This process resulted in the reduction of Mn 4+ to Mn 3+ and Mn 2+ . The competitive processes for CO 2 and CO capture explain the inhibition of CO sorption. Additionally, carbonate moieties form on the ceramic surface, with Gibbs-free activation energies corresponding to the experimental values for the CO oxidation-capture process. Calculations revealed stability differences between CO and CO 2 intermediates for Li 2 MnO 3 and Li 2 MnO 3−δ , which agreed with the experimental observations. To validate this theoretical model, a second comparable system was analyzed. Experimental reports have demonstrated that lithium zirconate (Li 2 ZrO 3 ) captures CO 2 , unlike Li 2 MnO 3 . Computational analysis supports this, showing that the interaction between the highest occupied molecular orbital (HOMO) of CO 2 and lowest unoccupied molecular orbital (LUMO) of the Zr atom enables CO 2 capture by lithium zirconate, in contrast to that determined for Mn in lithium manganate. This disparity in reactivity elucidates the differing responses of Li 2 MnO 3 and Li 2 ZrO 3 toward CO and CO 2 . The correspondence between these insights and experimental data highlights the indispensable role of computational models in clarifying the reaction mechanisms and providing theoretical explanations for chemically significant processes.

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The basic physical properties of Li2MnO3 and LiMn2O4 cathode materials

Cited by 5 publications

References 46 publications

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

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

Effects of different Ti concentrations doping on Li₂MnO₃ cathode material for lithium-ion batteries via density functional theory

Experimental and Computational Elucidation of the Li₂MnO₃-Mediated Mechanism for CO Oxidation-Capture

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The basic physical properties of Li2MnO3 and LiMn2O4 cathode materials

Cited by 5 publications

References 46 publications

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

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

Effects of different Ti concentrations doping on Li2MnO3 cathode material for lithium-ion batteries via density functional theory

Experimental and Computational Elucidation of the Li2MnO3-Mediated Mechanism for CO Oxidation-Capture

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Effects of different Ti concentrations doping on Li₂MnO₃ cathode material for lithium-ion batteries via density functional theory

Experimental and Computational Elucidation of the Li₂MnO₃-Mediated Mechanism for CO Oxidation-Capture