4.7 Article

DFT Simulation-Based Design of 1T-MoS2 Cathode Hosts for Li-S Batteries and Experimental Evaluation

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Engineering, Chemical

Sulfur infiltration and allotrope formation in porous cathode hosts for lithium-sulfur batteries

Sean Grabe et al.

Summary: The study investigates sulfur infiltration and formation of lower order allotropes in heated porous hosts during fabrication of lithium-sulfur (Li-S) battery cathodes. A novel continuum-level model is presented, incorporating heat transfer and sulfur infiltration, while considering the pore size distribution. Simulations confirm the existence of linear S-6 and S-4 in ultramicropores.

AICHE JOURNAL (2022)

Article Energy & Fuels

Kinetics of sulphur dissolution in lithium-sulphur batteries

Matthew Dent et al.

Summary: This study investigates the dissolution kinetics of solid sulphur in DOL:DME solution and presents a novel model for sulphur dissolution and electrolyte impregnation. The results show that solid sulphur has fast dissolution kinetics at 20°C but low solubility, which limits its dissolution. In addition, swelling of the solid sulphur region was observed and the diffusion coefficient of the DOL:DME solution in the solid sulphur was determined.

JOURNAL OF PHYSICS-ENERGY (2022)

Article Energy & Fuels

Exploring Different Binders for a LiFePO4 Battery, Battery Testing, Modeling and Simulations

Joseph Paul Baboo et al.

Summary: This paper focuses on the LiFePO4 (LFP) battery and investigates the use of new binders to optimize cathode manufacturing. Experimental and simulation results provide insights into the diffusion coefficients of LFP electrodes and the prediction of battery lifetime.

ENERGIES (2022)

Article Chemistry, Physical

Abundant Canadian pine with polysulfide redox mediating ZnS/CuS nanocomposite to attain high-capacity lithium sulfur battery

Shixiong Zhai et al.

Summary: A new strategy is proposed to immobilize LiPSs and improve charge transfer kinetics at the S-electrode interface in Li-S batteries. Biomass-derived porous carbonized pine (p-Cp) is used as the carbon host, and a zinc sulfide/copper sulfide (ZnS/CuS ZCS) composite electrocatalyst is prepared. The p-Cp encapsulates sulfur particles and provides sufficient pore volume, while the ZCS composite promotes the conversion of LiPSs to Li2S and CuS accelerates electron transfer. The p-CpZCS/sulfur cathode achieves a high specific discharge capacity.

CARBON (2022)

Article Engineering, Environmental

Nitrogen-doped MoS2 as a catalytic sulfur host for lithium-sulfur batteries

Jinil Cho et al.

Summary: This study proposes a new N-doped MoS2 composite for improving the scalability, cycle stability, and electrochemical performance of lithium-sulfur batteries (LSBs). The composite acts as a chemisorption host and conversion catalyst, inhibiting the shuttle effect and promoting lithium polysulfide adsorption and electron transfer. It also controls the redox kinetics and accelerates reaction rates, resulting in high cycle stability and low capacity decay in LSBs.

CHEMICAL ENGINEERING JOURNAL (2022)

Article Chemistry, Physical

Molecular modeling of electrolyte and polysulfide ions for lithium-sulfur batteries

Shumaila Babar et al.

Summary: Key challenges in developing Li-S battery technology include the diffusion of Li+ in sulfur-filled micropores and minimizing the shuttling of polysulfides. Ion dimensions in different forms play a crucial role in determining the transport rate.

IONICS (2021)

Article Chemistry, Physical

Single-Atom Catalysts as Promising Cathode Materials for Lithium-Sulfur Batteries

Eleftherios Andritsos et al.

Summary: This study investigates the electrocatalytic properties of single-atom catalyst (SAC) materials as cathode hosts for Li-S batteries, showing that V- and W-based SACs provide strong LiPS binding and significantly improved reaction kinetics, potentially enhancing the electrochemical performance of Li-S batteries.

JOURNAL OF PHYSICAL CHEMISTRY C (2021)

Article Materials Science, Composites

Modeling and Simulations of the Sulfur Infiltration in Activated Carbon Fabrics during Composite Cathode Fabrication for Lithium-Sulfur Batteries

Kyriakos Lasetta et al.

Summary: This study presents a model for the sulfur infiltration during the manufacture of composite cathodes for lithium-sulfur batteries, predicting a composite cathode with 41 wt% sulfur in agreement with experimental results. The pore size distribution of the porous carbon host is critical for the retention of sulfur, with pores below 0.4 nm unable to accommodate sulfur and different allotropes retained in pores of varying sizes.

JOURNAL OF COMPOSITES SCIENCE (2021)

Review Polymer Science

Diffusion and migration in polymer electrolytes

Youngwoo Choo et al.

PROGRESS IN POLYMER SCIENCE (2020)

Article Nanoscience & Nanotechnology

A High-Performance Structural Supercapacitor

Richard Reece et al.

ACS APPLIED MATERIALS & INTERFACES (2020)

Review Chemistry, Inorganic & Nuclear

A comprehensive review on synthesis and applications of molybdenum disulfide (MoS2 ) material: Past and recent developments

Deepika Gupta et al.

INORGANIC CHEMISTRY COMMUNICATIONS (2020)

Article Materials Science, Multidisciplinary

Solid-state lithium-sulfur batteries: Advances, challenges and perspectives

Bing Ding et al.

MATERIALS TODAY (2020)

Article Chemistry, Physical

Boosting the anchoring and catalytic capability of MoS2for high-loading lithium sulfur batteries

Zheng-Long Xu et al.

JOURNAL OF MATERIALS CHEMISTRY A (2020)

Review Chemistry, Multidisciplinary

Application of MoS2 in the cathode of lithium sulfur batteries

Yanyun Liu et al.

RSC ADVANCES (2020)

Article Chemistry, Multidisciplinary

Fe, N co-doped graphene as a multi-functional anchor material for lithium-sulfur battery

Lin Zhang et al.

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS (2019)

Article Materials Science, Multidisciplinary

Single-atom Fe and N co-doped graphene for lithium-sulfur batteries: a density functional theory study

Qing-Wen Zeng et al.

MATERIALS RESEARCH EXPRESS (2019)

Article Nanoscience & Nanotechnology

Efficient Synthesis and Characterization of Robust MoS2 and S Cathode for Advanced Li-S Battery: Combined Experimental and Theoretical Studies

Akhil Mammoottil Abraham et al.

ACS APPLIED MATERIALS & INTERFACES (2019)

Article Chemistry, Multidisciplinary

Single Atomic Vacancy Catalysis

Jieun Yang et al.

ACS NANO (2019)

Article Engineering, Environmental

Three-dimensional MoS2/rGO foams as efficient sulfur hosts for high-performance lithium-sulfur batteries

Yu You et al.

CHEMICAL ENGINEERING JOURNAL (2019)

Article Materials Science, Multidisciplinary

A structural supercapacitor based on activated carbon fabric and a solid electrolyte

Richard Reece et al.

MATERIALS SCIENCE AND TECHNOLOGY (2019)

Review Energy & Fuels

How Far Away Are Lithium-Sulfur Batteries From Commercialization?

Kunlei Zhu et al.

FRONTIERS IN ENERGY RESEARCH (2019)

Article Chemistry, Physical

Sulfur-deficient MoS2 grown inside hollow mesoporous carbon as a functional polysulfide mediator

Hong-En Wang et al.

JOURNAL OF MATERIALS CHEMISTRY A (2019)

Article Chemistry, Physical

Oxygen-deficient titanium dioxide as a functional host for lithium-sulfur batteries

Hong-En Wang et al.

JOURNAL OF MATERIALS CHEMISTRY A (2019)

Article Chemistry, Multidisciplinary

Rational Design of MXene/1T-2H MoS2-C Nanohybrids for High-Performance Lithium-Sulfur Batteries

Yelong Zhang et al.

ADVANCED FUNCTIONAL MATERIALS (2018)

Review Chemistry, Physical

Recent progress of advanced binders for Li-S batteries

Jie Liu et al.

JOURNAL OF POWER SOURCES (2018)

Article Chemistry, Multidisciplinary

A highly efficient double-hierarchical sulfur host for advanced lithium-sulfur batteries

Linyu Hu et al.

CHEMICAL SCIENCE (2018)

Article Chemistry, Multidisciplinary

Insight into Sulfur Confined in Ultramicroporous Carbon

M. Helen et al.

ACS OMEGA (2018)

Article Chemistry, Multidisciplinary

Electrocatalysis of polysulfide conversion by sulfur-deficient MoS2 nanoflakes for lithium-sulfur batteries

Haibin Lin et al.

ENERGY & ENVIRONMENTAL SCIENCE (2017)

Article Multidisciplinary Sciences

Catalytic oxidation of Li2S on the surface of metal sulfides for Li-S batteries

Guangmin Zhou et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2017)

Article Nanoscience & Nanotechnology

Elemental Sulfur and Molybdenum Disulfide Composites for Li-S Batteries with Long Cycle Life and High-Rate Capability

Philip T. Dirlam et al.

ACS APPLIED MATERIALS & INTERFACES (2016)

Article Chemistry, Physical

Long-Chain Polysulfide Retention at the Cathode of Li-S Batteries

Ethan P. Kamphaus et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2016)

Article Chemistry, Physical

TiN as a simple and efficient polysulfide immobilizer for lithium-sulfur batteries

Zhangxiang Hao et al.

JOURNAL OF MATERIALS CHEMISTRY A (2016)

Article Chemistry, Multidisciplinary

Electrocatalytic Polysulfide Traps for Controlling Redox Shuttle Process of Li-S Batteries

Hesham Al Salem et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2015)

Article Nanoscience & Nanotechnology

Metallic 1T phase MoS2 nanosheets as supercapacitor electrode materials

Muharrem Acerce et al.

NATURE NANOTECHNOLOGY (2015)

Article Multidisciplinary Sciences

A highly efficient polysulfide mediator for lithium-sulfur batteries

Xiao Liang et al.

NATURE COMMUNICATIONS (2015)

Review Chemistry, Multidisciplinary

Rechargeable Lithium-Sulfur Batteries

Arumugam Manthiram et al.

CHEMICAL REVIEWS (2014)

Article Chemistry, Physical

Probing the Lithium-Sulfur Redox Reactions: A Rotating-Ring Disk Electrode Study

Yi-Chun Lu et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2014)

Review Chemistry, Physical

Li-O2 and Li-S batteries with high energy storage

Peter G. Bruce et al.

NATURE MATERIALS (2012)

Article Chemistry, Multidisciplinary

Semiempirical GGA-type density functional constructed with a long-range dispersion correction

Stefan Grimme

JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)

Article Crystallography

First principles methods using CASTEP

SJ Clark et al.

ZEITSCHRIFT FUR KRISTALLOGRAPHIE (2005)