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Effect of High-Voltage Additives on Formation of Solid Electrolyte Interphases in Lithium-Ion Batteries.

ABSTRACT: Solid electrolyte interphase (SEI) formed at the interface in lithium-ion batteries plays an important role in isolating electrons and permeating ions during charging/discharging processes. Therefore, the formation of a good interface is crucial for better battery performance. In this study, additives based on adiponitrile (ADN) and trimethyl borate (TMB) were employed to broaden the electrochemical window and form a good SEI layer. Electrochemical Atomic force microscopy (EC-AFM) was used for in situ studies of film-formation mechanisms in high-voltage electrolytes on high-temperature pyrolytic graphite (HOPG), as well as Li- and Mn-rich (LMR) materials. X-ray photoelectron spectroscopy (XPS) combined with electrochemical methods revealed a synergistic reaction between the two additives to form a more stable interfacial film during charging/discharging processes to yield assembled batteries with improved cycle performance, its capacity increased from below 100 mAh/g to 200 mAh/g after 50 cycles. In sum, these findings would have great significance for the development of high voltage lithium-ion batteries with enhanced performance.

SUBMITTER: Chen M

PROVIDER: S-EPMC9144735 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature

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Effect of High-Voltage Additives on Formation of Solid Electrolyte Interphases in Lithium-Ion Batteries.

Chen Minjing M Huang Yunbo Y Shi Zhepu Z Luo Hao H Liu Zhaoping Z Shen Cai C

Materials (Basel, Switzerland) 20220520 10

Solid electrolyte interphase (SEI) formed at the interface in lithium-ion batteries plays an important role in isolating electrons and permeating ions during charging/discharging processes. Therefore, the formation of a good interface is crucial for better battery performance. In this study, additives based on adiponitrile (ADN) and trimethyl borate (TMB) were employed to broaden the electrochemical window and form a good SEI layer. Electrochemical Atomic force microscopy (EC-AFM) was used for i ...[more]

PMID: 35629689

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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

Effect of High-Voltage Additives on Formation of Solid Electrolyte Interphases in Lithium-Ion Batteries.

Publications

Effect of High-Voltage Additives on Formation of Solid Electrolyte Interphases in Lithium-Ion Batteries.

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