Computational Evaluation of Amorphous Carbon Coating for Durable Silicon Anodes for Lithium-Ion Batteries

Hwang, Jae Ha; Ihm, Jisoon; Lee, Kwang-Ryeol; Kim, Seungchul

doi:10.3390/nano5041654

Cited by 5 publications

(3 citation statements)

References 39 publications

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“…Li 3 N will decompose at 0.44 V during the formation cycle and the N 2 gas generated could be released before the final sealing of the pouch cell. Successful implementation of this technology would result in a significant reduction in carbon emissions and possibly result in a lower-cost higher performance lithium-ion battery [40][41][42][43][44][45].…”

Section: Prelithiation Of Carbon Anodesmentioning

confidence: 99%

Sustainable Waste Tire Derived Carbon Material as a Potential Anode for Lithium-Ion Batteries

et al. 2018

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The rapidly growing automobile industry increases the accumulation of end-of-life tires each year throughout the world. Waste tires lead to increased environmental issues and lasting resource problems. Recycling hazardous wastes to produce value-added products is becoming essential for the sustainable progress of society. A patented sulfonation process followed by pyrolysis at 1100 °C in a nitrogen atmosphere was used to produce carbon material from these tires and utilized as an anode in lithium-ion batteries. The combustion of the volatiles released in waste tire pyrolysis produces lower fossil CO2 emissions per unit of energy (136.51 gCO2/kW·h) compared to other conventional fossil fuels such as coal or fuel–oil, usually used in power generation. The strategy used in this research may be applied to other rechargeable batteries, supercapacitors, catalysts, and other electrochemical devices. The Raman vibrational spectra observed on these carbons show a graphitic carbon with significant disorder structure. Further, structural studies reveal a unique disordered carbon nanostructure with a higher interlayer distance of 4.5 Å compared to 3.43 Å in the commercial graphite. The carbon material derived from tires was used as an anode in lithium-ion batteries exhibited a reversible capacity of 360 mAh/g at C/3. However, the reversible capacity increased to 432 mAh/g at C/10 when this carbon particle was coated with a thin layer of carbon. A novel strategy of prelithiation applied for improving the first cycle efficiency to 94% is also presented.

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Section: Prelithiation Of Carbon Anodesmentioning

confidence: 99%

Sustainable Waste Tire Derived Carbon Material as a Potential Anode for Lithium-Ion Batteries

et al. 2018

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“…To understand the origin of the moisture effect, it is important to study the material behavior in the molecular level, so as to predict the system performance at the larger length and time scales. Molecular dynamics (MD) simulation has been considered as a fundamental and powerful technique for studying the molecular interaction inside the structure [ 14 , 15 , 16 , 17 , 18 ], and it has been widely used to investigate the structure and properties of the polymer, the carbon material, and the polymer composite at the nanoscale [ 19 , 20 , 21 , 22 , 23 ]. Microscopic information about the moisture diffusion and absorption inside the polymer and the nanocomposite has been obtained through observing the molecular motions [ 24 , 25 , 26 ].…”

Section: Introductionmentioning

confidence: 99%

Molecular Mechanics of the Moisture Effect on Epoxy/Carbon Nanotube Nanocomposites

Tam

2017

Nanomaterials

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The strong structural integrity of polymer nanocomposite is influenced in the moist environment; but the fundamental mechanism is unclear, including the basis for the interactions between the absorbed water molecules and the structure, which prevents us from predicting the durability of its applications across multiple scales. In this research, a molecular dynamics model of the epoxy/single-walled carbon nanotube (SWCNT) nanocomposite is constructed to explore the mechanism of the moisture effect, and an analysis of the molecular interactions is provided by focusing on the hydrogen bond (H-bond) network inside the nanocomposite structure. The simulations show that at low moisture concentration, the water molecules affect the molecular interactions by favorably forming the water-nanocomposite H-bonds and the small cluster, while at high concentration the water molecules predominantly form the water-water H-bonds and the large cluster. The water molecules in the epoxy matrix and the epoxy-SWCNT interface disrupt the molecular interactions and deteriorate the mechanical properties. Through identifying the link between the water molecules and the nanocomposite structure and properties, it is shown that the free volume in the nanocomposite is crucial for its structural integrity, which facilitates the moisture accumulation and the distinct material deteriorations. This study provides insights into the moisture-affected structure and properties of the nanocomposite from the nanoscale perspective, which contributes to the understanding of the nanocomposite long-term performance under the moisture effect.

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“…High performance Si anodes suffer from large volume change upon cycling in LIBs. Hwang et al [ 1 ] reported the structural, mechanical, and electronic properties of graphite-like amorphous carbon coating on bulk silicon to improve the durability of the Si anode using molecular dynamics simulations and ab-initio electronic structure calculations. Chen et al [ 2 ] studied Li 4 Ti 5 O 12 (LTO)/Si composites with different weight ratios.…”

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confidence: 99%

Nanostructured Materials for Li-Ion Batteries and Beyond

Sun

2016

Nanomaterials

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Computational Evaluation of Amorphous Carbon Coating for Durable Silicon Anodes for Lithium-Ion Batteries

Cited by 5 publications

References 39 publications

Sustainable Waste Tire Derived Carbon Material as a Potential Anode for Lithium-Ion Batteries

Sustainable Waste Tire Derived Carbon Material as a Potential Anode for Lithium-Ion Batteries

Molecular Mechanics of the Moisture Effect on Epoxy/Carbon Nanotube Nanocomposites

Nanostructured Materials for Li-Ion Batteries and Beyond

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