Dataset Information

Superionic Solid Electrolyte Li7La3Zr2O12 Synthesis and Thermodynamics for Application in All-Solid-State Lithium-Ion Batteries.

ABSTRACT: Solid-state reaction was used for Li7La3Zr2O12 material synthesis from Li2CO3, La2O3 and ZrO2 powders. Phase investigation of Li7La3Zr2O12 was carried out by x-ray diffraction (XRD), scanning electron microscopy (SEM) and energy-dispersive x-ray spectroscopy (EDS) methods. The thermodynamic characteristics were investigated by calorimetry measurements. The molar heat capacity (Cp,m), the standard enthalpy of formation from binary compounds (ΔoxHLLZO) and from elements (ΔfHLLZO), entropy (S0298), the Gibbs free energy of the Li7La3Zr2O12 formation (∆f G0298) and the Gibbs free energy of the LLZO reaction with metallic Li (∆rGLLZO/Li) were determined. The corresponding values are Cp,m = 518.135 + 0.599 × T - 8.339 × T-2, (temperature range is 298-800 K), ΔoxHLLZO = -186.4 kJ·mol-1, ΔfHLLZO = -9327.65 ± 7.9 kJ·mol-1, S0298 = 362.3 J·mol-1·K-1, ∆f G0298 = -9435.6 kJ·mol-1, and ∆rGLLZO/Li = 8.2 kJ·mol-1, respectively. Thermodynamic performance shows the possibility of Li7La3Zr2O12 usage in lithium-ion batteries.

SUBMITTER: Aleksandrov D

PROVIDER: S-EPMC8746261 | biostudies-literature | 2021 Dec

REPOSITORIES: biostudies-literature

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Superionic Solid Electrolyte Li7La3Zr2O12 Synthesis and Thermodynamics for Application in All-Solid-State Lithium-Ion Batteries.

Aleksandrov Daniil D Novikov Pavel P Popovich Anatoliy A Wang Qingsheng Q

Materials (Basel, Switzerland) 20211231 1

Solid-state reaction was used for Li7La3Zr2O12 material synthesis from Li2CO3, La2O3 and ZrO2 powders. Phase investigation of Li7La3Zr2O12 was carried out by x-ray diffraction (XRD), scanning electron microscopy (SEM) and energy-dispersive x-ray spectroscopy (EDS) methods. The thermodynamic characteristics were investigated by calorimetry measurements. Th ...[more]

PMID: 35009427

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Project description:The formation of a solid electrolyte interphase (SEI) between the anode surface and the electrolyte of lithium-ion batteries (LIBs) has been considered to be the most important yet the least understood issue of LIBs. To further our understanding in this regard, the density functional theory (DFT) B3PW91/6-311++G(3df,3pd) together with the implicit solvent model and the transition state theory were used for the first time to comprehensively explore the electroreduction mechanism of a novel additive, 4-chloromethyl-1,3,2-dioxathiolane-2-oxide (CMDO), and a few other solvents and additives, such as ethylene carbonate (EC), propylene carbonate (PC), dimethyl carbonate (DMC), fluoroethylene carbonate (FEC), and even ethylene sulfite (ES), for comparison. The one-electron reduction potential of Li+-coordinated compounds Li+(X) for forming decomposition precursors [c-Li+(X˙-)] decreases in the following sequence: CMDO (1.9-2.2 V vs. Li+/Li) ∼ ES(1.9 V) > FEC (0.7 V) > EC (0.47 V) > PC (0.45 V) > DMC (0.38 V); this implies that CMDO is reduced prior to other solvents or additives in the mixture. Although the ring opening of [c-Li+(CMDO˙-)] is the least kinetically favorable, as reflected by the highest energy barrier (E a), i.e., CMDO (18.8-22.9 kcal mol-1) ∼ ES (23.4) > FEC (16.2) > PC (12.5) > EC (11.2) > DMC (8.0), CMDO still shows the highest overall reaction rate constant (∼1053 s-1) for forming an open ring radical [o-Li+(CMDO˙)-]. In addition, the termination reaction of [o-Li+(CMDO˙)-] for forming LiCl is thermodynamically more favorable than that of Li2SO3 or organic disulfite (LiSO3)2-R, which supports the experimental observation that the halogen-containing LiF or LiCl additives are predominant over all other halogen-containing species in the SEI layer. Moreover, the hybrid model by including the second solvation shell of Li+ via a supercluster [(CMDO)Li+(PC)2](PC)9 and the implicit solvent model (SMD) can result in a reduction potential (∼1.7 V) that is in excellent agreement with the experimental reduction peak.

Dataset Information

Superionic Solid Electrolyte Li7La3Zr2O12 Synthesis and Thermodynamics for Application in All-Solid-State Lithium-Ion Batteries.

Publications

Superionic Solid Electrolyte Li<sub>7</sub>La<sub>3</sub>Zr<sub>2</sub>O<sub>12</sub> Synthesis and Thermodynamics for Application in All-Solid-State Lithium-Ion Batteries.

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