Bis(aryl) Tetrasulfides as Cathode Materials for Rechargeable Lithium Batteries

Guo, Wei; Wawrzyniakowski, Zachary D.; Cerda, Matthew M.; Bhargav, Amruth; Pluth, Michael D.; Ma, Ying; Fu, Yongzhu

doi:10.1002/chem.201703895

Cited by 62 publications

(53 citation statements)

References 33 publications

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“…[155] As expected, the calculated LUMO levels correlated with the observed reaction voltage, as shown in Figure 30. However, the electrochemical behavior of organosulfides is greatly impacted by the electrolyte molecules because they are mixed with electrolyte solution, forming the catholyte mixture.…”

Section: Organosulfidessupporting

confidence: 82%

“…Many reported studies utilize an E/S ratio of 10 lL mg À1 or higher, which leads to a low gravimetric energy density that cannot compete with commercial LIBs. [14] Recently, a number of organosulfur cathodes with high energy density and low E/S ratio have been demonstrated, including dimethyl trisulfide, [154] bis(aryl) tetrasulfides, [155] diphenyl trisulfide, [23] and pentamethylene thiuram tetrasulfide. A possible solution to minimize the E/S ratio while maintaining good electrochemical performance is to use small-chain sulfur molecules that are stabilized by organic functional groups.…”

Section: Overview Of Sulfur and Organosulfidesmentioning

confidence: 99%

Section: Summary Of Sulfur and Organosulfidesmentioning

confidence: 99%

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Computer Simulation of Cathode Materials for Lithium Ion and Lithium Batteries: A Review

2018

Energy & Environ Materials

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Driven by the increasing demand for electrochemical energy storage, lithium ion and lithium batteries have been the subject of tremendous scientific endeavors for decades. However, limited energy density, which is bottlenecked by available high-density cathode materials, has become a critical issue to be solved. Recently, computational studies have played an increasingly important role in the search for the next-generation high-density cathode materials. Not only important insights on the battery chemistry have been revealed, but also novel material systems have been proposed. This review highlights recent progresses in the computational studies of cathode materials for lithium ion and lithium batteries. It starts from a brief introduction of the scientific background of lithium ion and lithium batteries, followed by a brief discussion of the working principles of batteries. Different computer simulation techniques are shown to originate from the same quantum mechanical treatment of many-body systems with different levels of simplifications. Progresses in computational studies of different cathode materials, including intercalation electrode, conversion compounds, sulfur, and organosulfides, are then presented in detail. Finally, the capabilities of computational techniques in the study of cathode materials are summarized, and major challenges are discussed. REVIEW Lithium Ion Batteries

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Section: Organosulfidessupporting

confidence: 82%

Section: Overview Of Sulfur and Organosulfidesmentioning

confidence: 99%

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Computer Simulation of Cathode Materials for Lithium Ion and Lithium Batteries: A Review

2018

Energy & Environ Materials

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“…In recent years, some new organopolysulfide molecules and polymers with long sulfur chains have been developed and investigated in rechargeable lithium batteries. For example, dimethyl trisulfide, diphenyl trisulfide, and tetrasulfides have been proven to be promising cathode materials. Trithiocyanuric acid with three nitrogen atoms was used to prepare three‐dimensionally interconnected sulfur‐rich polymers .…”

Section: Methodsmentioning

confidence: 99%

Long Cycle Life Organic Polysulfide Catholyte for Rechargeable Lithium Batteries

Wang

Guo

et al. 2019

Advanced Science

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Organic compounds with active sites for lithiation can be used as electrode materials for lithium batteries. Their tunable structures allow a variety of materials to be made and investigated. Herein, a spectrum of dipyridyl polysulfides (Py2Sx, 3 ≤ x ≤ 8) is prepared in electrolyte by a one‐pot synthesis method from dipyridyl disulfide (Py2S2) and elemental sulfur. It renders up to seven dipyridyl polysulfides (i.e., Py2S3, Py2S4, Py2S5, Py2S6, Py2S7, and Py2S8) which show fully reversible electrochemical behavior in lithium batteries. In the discharge, the initial lithiation occurs at 2.45 V leading to the breakage of SαSβ bonds in Py2Sx and formation of lithium 2‐pyridinethiolate, in which lithium is coordinated in between N and S atoms. The left sulfur species act as elemental sulfur, showing two voltage plateaus at 2.3 and 2.1 V. The molecular dynamics simulations show the attraction between pyridyl groups and lithium polysulfides/sulfide via N···Li···S bonds, which enable good retention of soluble discharge products within electrodes and stable cycling performance. In the recharge, low‐order Py2Sx (e.g., Py2S3, Py2S4, and Py2S5) remain as the charged products. The mixture catholyte exhibits superlong cycle life at 1C rate with 1200 cycles and 70.5% capacity retention.

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“…Another good feature of PMTT is that the starting material and the most discharged products are insoluble in ethereal liquid electrolyte, leading to negligible shuttle and minimum loss of active material. The other organotetrasulfide includes phenyl tetrasulfide (PTS) and its derivatives such as methoxyphenyl tetrasulfide (CH 3 OPTS) and trifluoromethyl phenyl tetrasulfide (CF 3 PTS) . The phenyl group provides sites for attaching different functional groups which can alter the electronic structure and other properties of these compounds.…”

Section: Alternative Sulfur‐based Cathode Materialsmentioning

confidence: 99%

A Perspective on Energy Densities of Rechargeable Li‐S Batteries and Alternative Sulfur‐Based Cathode Materials

Guo

2018

Energy & Environ Materials

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Lithium‐ion battery has reached its capacity and energy density limits. In the past decade, significant efforts have been taken to explore new electrode materials that have the potential to enable high‐energy‐density battery systems. Among them, elemental sulfur is one of the high‐capacity cathode candidates and has been studied intensively over the past decade. The formation of lithium polysulfides in ethereal liquid electrolyte upon cycling results in several challenges such as active material dissolution, shuttle effect, and limited cycle life. Although some approaches have been developed to overcome these issues, the attainable energy densities of lithium–sulfur (Li‐S) batteries seem to be low. The main reason is largely due to the high electrolyte/sulfur (E/S) ratios used in the sulfur cathode. This perspective provides new insights on the energy density analysis of sulfur cathode. The “average mass density” of sulfur cathode is found to be a useful parameter for this purpose. Some emerging alternative sulfur‐based cathode materials such as organopolysulfides and metal polysulfides which possess unique properties and performances are presented. They are promising to overcome the intrinsic issues associated with elemental sulfur cathode and enable truly high‐energy‐density Li‐S battery systems.

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Bis(aryl) Tetrasulfides as Cathode Materials for Rechargeable Lithium Batteries

Cited by 62 publications

References 33 publications

Computer Simulation of Cathode Materials for Lithium Ion and Lithium Batteries: A Review

Computer Simulation of Cathode Materials for Lithium Ion and Lithium Batteries: A Review

Long Cycle Life Organic Polysulfide Catholyte for Rechargeable Lithium Batteries

A Perspective on Energy Densities of Rechargeable Li‐S Batteries and Alternative Sulfur‐Based Cathode Materials

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