Anchoring Lithium Polysulfides via Affinitive Interactions: Electrostatic Attraction, Hydrogen Bonding, or in Parallel?

Ji, Zhuan; Han, Bo; Li, Qiyang; Zhou, Chenggang; Gao, Qiang; Xia, Kaisheng; Wu, Jingjie

doi:10.1021/acs.jpcc.5b06373

Cited by 57 publications

(48 citation statements)

References 58 publications

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“…8) in consistent with the literature. 68 The overall Mulliken charges of three nitrogen atoms at a pyrrolic nitrogen doped site were À0.358, À0.418, À0.419, much negative than the pyridinic (three nitrogen atoms with À0.249) and graphitic nitrogen (one nitrogen atom with À0.476), indicating that pyrrolic nitrogen doped site imposed the strongest p-doping effect by withdrawing electrons from the graphene platelet. The isosurface of electron density map is also shown in Fig.…”

Section: 61mentioning

confidence: 96%

Facile synthesis of mesoporous graphene platelets with in situ nitrogen and sulfur doping for lithium–sulfur batteries

et al. 2017

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The interaction between lithium polysulfides and doped heteroatoms could prevent the loss of soluble polysulfides in the cathode and mitigate the shuttle effect in lithium-sulfur batteries. Herein, a facile synthesis of mesoporous graphene platelets (NSGs) with in situ nitrogen and sulfur doping by the pyrolysis of a self-assembled L-cysteine precursor on sodium chloride crystal surface for structuredirecting is presented. The mesoporous lamellar structure of the NSG possesses a uniform distribution of pyrrolic N, pyridinic N, and thiosulphate structured heteroatoms originating from in situ doping, which promotes the confinement of intermediate polysulfides. Combining the strong interactions with soluble polysulfide, flexible mesoporous architecture, and high conductivity of graphene, the prepared NSG material exhibited a high initial capacity of 1433 mA h g À1 at a 2C rate as well as a reversible capacity of 684 mA h g À1 after 200 cycles. This demonstrates that the in situ nitrogen and sulfur doped thin lamellar structure of graphene would be a promising cathode material for high performance lithium-sulfur batteries.

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Section: 61mentioning

confidence: 96%

Facile synthesis of mesoporous graphene platelets with in situ nitrogen and sulfur doping for lithium–sulfur batteries

et al. 2017

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“…Various physical or chemical methods to trap lithium polysulfide have been proposed, [169][170][171] and first-principles methods, again, can provide useful insights on screening effective substrates for polysulfides trapping. Stabilizing lithium polysulfides through the use of affinitive functional groups was explored by Ji et al [172] It was found that the interactions between polysulfides and substrates depend on both electrostatic attraction and hydrogen bonding. [166] The energies are similar in magnitude, although oxygen bonded to vacancies and edges of the graphene substrate has increased binding energy that stabilizes lithium polysulfides on the substrate.…”

Section: The Mechanism Of Lithium Polysulfide Trappingmentioning

confidence: 99%

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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“…To nd the structures with the minimum energy in S 8 , Li 2 S 8 , Li 2 S 6 and Li 2 S 4 , geometry optimization was carried out to obtain possible linear or closed atomic arrangements. 30,42,43 Fig. 1c shows the stable ground state structures of S 8 and lithium polysuldes.…”

Section: Effect Of Microporous Graphene On Adsorption Of S Speciesmentioning

confidence: 99%

Interaction between functionalized graphene and sulfur compounds in a lithium–sulfur battery – a density functional theory investigation

et al. 2018

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Anchoring Lithium Polysulfides via Affinitive Interactions: Electrostatic Attraction, Hydrogen Bonding, or in Parallel?

Cited by 57 publications

References 58 publications

Facile synthesis of mesoporous graphene platelets with in situ nitrogen and sulfur doping for lithium–sulfur batteries

Facile synthesis of mesoporous graphene platelets with in situ nitrogen and sulfur doping for lithium–sulfur batteries

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

Interaction between functionalized graphene and sulfur compounds in a lithium–sulfur battery – a density functional theory investigation

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