scholarly journals Critical Dispersion Distance of Silicon Nanoparticles Intercalated between Graphene Layers

2012 ◽  
Vol 2012 ◽  
pp. 1-4 ◽  
Author(s):  
Shuze Zhu ◽  
Jason Galginaitis ◽  
Teng Li
Keyword(s):  
Molecular Dynamics ◽  
Anode Materials ◽  
Silicon Nanoparticles ◽  
Lithium Ion ◽  
Design Requirement ◽  
Charge Capacity ◽  
High Charge ◽  
Graphene Layers ◽  
Graphene Nanocomposite ◽  
Dynamics Simulations

Nanocomposites of silicon nanoparticles (Si NPs) dispersed in between graphene layers emerge as potential anode materials of high-charge capacity for lithium-ion batteries. A key design requirement is to keep Si NPs dispersed without aggregation. Experimental design of the Si NP dispersion in graphene layers has remained largely empirical. Through extensive molecular dynamics simulations, we determine a critical NP dispersion distance as the function of NP size, below which Si NPs in between graphene layers evolve to bundle together. These results offer crucial and quantitative guidance for designing NP-graphene nanocomposite anode materials with high charge capacity.

Constructing MoS2/CoMo2S4/Co3S4 nanostructures supported by graphene layers as the anode for lithium-ion batteries

2020 ◽  
Vol 49 (4) ◽  
pp. 1167-1172 ◽  
Author(s):  
Pengcheng Wang ◽  
Peng Zhang ◽  
Xiaohang Zheng ◽  
Jian Cao ◽  
Yang Liu ◽  
...  
Keyword(s):  
Lithium Ion Batteries ◽  
Energy Demand ◽  
Anode Materials ◽  
Lithium Ion ◽  
Graphene Layers

With the increasing energy demand, it is very urgent to develop new anode materials for lithium ion batteries (LIBs).

Wedge Radius Effects in Mechanical Exfoliation of HOPG: A Molecular Simulation Study

2014 ◽  
Author(s):  
B. Jayasena ◽  
S. Subbiah ◽  
C. D. Reddy
Keyword(s):  
Molecular Dynamics ◽  
Pyrolytic Graphite ◽  
Single Layer ◽  
Layered Material ◽  
Critical Depth ◽  
Graphene Layers ◽  
Highly Ordered Pyrolytic Graphite ◽  
Single Sheet ◽  
Dynamics Simulations ◽  
Atomically Flat

We study the effects of wedge bluntness in mechanically exfoliating graphene layers from highly ordered pyrolytic graphite (HOPG), a layered material. Molecular dynamics simulations show that the layer initiation modes strongly depend on the wedge radius. Force and specific energy signatures are also markedly affected by the radius. Cleaving with a larger wedge radius causes buckling ahead of the wedge; larger the radius more the buckling. A critical depth of insertion of 1.6 A° is seen necessary to cleave a single layer; this is also found to be independent of wedge radius. Hence, with accurate positioning on an atomically flat HOPG surface it is possible to mechanically cleave, using a wedge, a single sheet of graphene even with a blunt wedge.

Preparation and Electrochemical Properties of Amorphous Tin-Copper Composite Oxide CuSnO3

2012 ◽  
Vol 535-537 ◽  
pp. 31-35
Author(s):  
Tao Liu ◽  
Rong Bin Du ◽  
Xue Jun Kong
Keyword(s):  
Electrochemical Properties ◽  
Lithium Ion Batteries ◽  
Anode Materials ◽  
Average Particle Size ◽  
Lithium Ion ◽  
Average Particle ◽  
Charge Capacity ◽  
Composite Oxides ◽  
Transmission Electron ◽  
Copper Composite

Composite oxides materials CuSnO3as anode materials for lithium-ion batteries were synthesized by chemical coprecipitation method using SnCl4•5H2O, NH3•H2O and Cu(NO3)2•3H2O as raw materials.The precursor CuSn(OH)6and CuSnO3powders were characterized by thermogravimertric(TG) analysis and differential thermal analysis(DTA), X-ray diffraction(XRD), and transmission electron microscope (TEM). The electrochemical properties of CuSnO3powders as anode materials of lithium ion batteries were investigated comparatively by galvanostatic charge-discharge experiments. The results show the average particle size of amorphous CuSnO3is 70nm. The initial capacity during the first lithium insertion is 1078 mA•h/g and the reversible charge capacity in first cycle is 775 mA•h/g. After 20 cycles, the charge capacity is 640 mA•h/g and this material shows moderate capacity fading with cycling. As a novel anode material for lithium ion batteries, amorphous CuSnO3demonstrates a large capacity and a low insertion potential with respect to Li metal.

scholarly journals A stable TiO2–graphene nanocomposite anode with high rate capability for lithium-ion batteries

RSC Advances ◽  
2020 ◽  
Vol 10 (50) ◽  
pp. 29975-29982 ◽  
Author(s):  
Umer Farooq ◽  
Faheem Ahmed ◽  
Syed Atif Pervez ◽  
Sarish Rehman ◽  
Michael A. Pope ◽  
...  
Keyword(s):  
Anode Materials ◽  
High Performance ◽  
Hydrothermal Process ◽  
Rate Capability ◽  
Lithium Ion ◽  
High Rate ◽  
Microwave Hydrothermal ◽  
Reduced Graphene ◽  
Graphene Nanocomposite ◽  
Li Ion

A rapid microwave hydrothermal process is adopted for the synthesis of titanium dioxide and reduced graphene oxide nanocomposites as high-performance anode materials for Li-ion batteries.

Improved anode materials for lithium-ion batteries comprise non-covalently bonded graphene and silicon nanoparticles

2014 ◽  
Vol 247 ◽  
pp. 991-998 ◽  
Author(s):  
Yun-Sheng Ye ◽  
Xiao-Lin Xie ◽  
John Rick ◽  
Feng-Chih Chang ◽  
Bing-Joe Hwang
Keyword(s):  
Lithium Ion Batteries ◽  
Anode Materials ◽  
Silicon Nanoparticles ◽  
Lithium Ion ◽  
Covalently Bonded

scholarly journals Local Structuring of Diketopyrrolopyrrole (DPP)-Based Semiconducting Polymers Using Molecular Dynamics Simulations

2020 ◽  
Author(s):  
Maryam Reisjalali ◽  
Jose Javier Burgos Marmol ◽  
Alessandro Troisi
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Electronic Devices ◽  
Atomic Level ◽  
Semiconducting Polymers ◽  
The Other ◽  
Charge Mobility ◽  
High Charge ◽  
High Performing ◽  
Dynamics Simulations

High performing organic semiconducting polymers show great potentials for use in electronic devices which is greatly dependent on the material crystallinity and packing. A series of short oligomers of the diketopyrrolopyrrole (DPP)-based materials that have shown to have high charge mobility are studied to understand the local structuring at atomic level for these materials. The simulations show that the tendency for this material class to form aggregates is driven by the interaction between DPP fragments, but this is modulated by the other conjugated fragments of the materials which afect the rigidity of the polymer and the ability to form aggregates of larger size.<br>

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