Doped graphenes as anodes with large capacity for lithium-ion batteries

2016 ◽  
Vol 4 (35) ◽  
pp. 13407-13413 ◽  
Author(s):  
Liujiang Zhou ◽  
Z. F. Hou ◽  
Bo Gao ◽  
Thomas Frauenheim
Keyword(s):  
Lithium Ion Batteries ◽  
First Principles ◽  
Lithium Ion ◽  
Doping Effect ◽  
Chemical Doping ◽  
First Principles Calculations ◽  
Large Capacity ◽  
And Diffusion ◽  
Li Storage

To understand the chemical doping effect on the lithium (Li) storage of graphene, we have performed first-principles calculations to study the adsorption and diffusion of Li adatoms on boron (B)- and nitrogen (N)-doped graphenes, which include individual and paired B (and N) dopants in graphene.

scholarly journals First-principles calculations of an asymmetric MoO2/graphene nanocomposite as the anode material for lithium-ion batteries

RSC Advances ◽  
2020 ◽  
Vol 10 (71) ◽  
pp. 43312-43318
Author(s):  
Qiuyu Zhang ◽  
Dongyang Zhu ◽  
Xiaowei Li ◽  
Yihe Zhang
Keyword(s):  
Lithium Ion Batteries ◽  
Anode Material ◽  
First Principles ◽  
Lithium Ion ◽  
First Principles Calculations ◽  
Graphene Nanocomposite ◽  
And Diffusion ◽  
Diffusion Properties

The structure of a nanocomposite constructed from MoO2 and graphene and its Li atom adsorption and diffusion properties.

First Principles Calculations on Lithium Diffusion near Surface and in Bulk of Fe-doped LiCoPO4

2021 ◽  
Author(s):  
Kuan-Ching Wu ◽  
Chieh-Ming Hsieh ◽  
Bor Kae Chang
Keyword(s):  
Cathode Material ◽  
Lithium Ion Batteries ◽  
High Voltage ◽  
First Principles ◽  
Energy Barrier ◽  
Lithium Ion ◽  
First Principles Calculations ◽  
Near Surface ◽  
Lithium Diffusion ◽  
Olivine Phosphate

The olivine phosphate LiCoPO4 is a prospective cathode material in high voltage lithium ion batteries. During lithium diffusion, the ions must overcome diffusion energy barrier near the surface and in...

Comparative Studies on VS2 Bilayer and VS2/Graphene Heterostructure as the Anodes of Li Ion Battery

2021 ◽  
Vol 894 ◽  
pp. 61-66
Author(s):  
Rui Zhi Dong
Keyword(s):  
Binding Energy ◽  
Diffusion Barrier ◽  
First Principles ◽  
Electronic Devices ◽  
Lithium Ion ◽  
First Principles Calculations ◽  
Li Ion Batteries ◽  
Capacity Loss ◽  
Li Ion ◽  
And Diffusion

Due to the development of various mobile electronic devices, such as electric vehicles, rechargeable ion batteries are becoming more and more important. However, the current commercial lithium-ion batteries have obvious defects, including poor safety from Li dendrite and flammable electrolyte, quick capacity loss and low charging and discharging rate. It is very important to find a better two-dimensional material as the anode of the battery to recover the disadvantages. In this paper, first principles calculations are used to explore the performances of VS2 bilayer and VS2 / graphene heterostructure as the anodes of Li ion batteries. Based on the calculation of the valences, binding energy, intercalation voltage, charge transfer and diffusion barrier of Li, it is found that the latter can be used as a better anode material from the perspective of insertion voltage and binding energy. At the same time, the former one is better in terms of diffusion barrier. Our study provides a comprehensive understanding on VS2 based 2D anodes.

Two-dimensional phosphorus carbide as a promising anode material for lithium-ion batteries

2018 ◽  
Vol 6 (25) ◽  
pp. 12029-12037 ◽  
Author(s):  
Wei Zhang ◽  
Jiuren Yin ◽  
Ping Zhang ◽  
Xianqiong Tang ◽  
Yanhuai Ding
Keyword(s):  
Lithium Ion Batteries ◽  
Anode Material ◽  
First Principles ◽  
Lithium Ion ◽  
Two Dimensional ◽  
First Principles Calculations

Monolayer two-dimensional phosphorus carbide (γ-PC) has been intensively studied as a promising anode material for lithium-ion batteries with first-principles calculations.

scholarly journals Ab initio study of adsorption and diffusion of lithium on transition metal dichalcogenide monolayers

2017 ◽  
Vol 8 ◽  
pp. 2711-2718 ◽  
Author(s):  
Xiaoli Sun ◽  
Zhiguo Wang
Keyword(s):  
Transition Metal ◽  
Lithium Ion Batteries ◽  
Anode Materials ◽  
Lithium Ion ◽  
Transition Metal Dichalcogenide ◽  
Metallic Materials ◽  
First Principles Calculations ◽  
Narrow Bandgap ◽  
The Stability ◽  
And Diffusion

Using first principles calculations, we studied the stability and electronic properties of transition metal dichalcogenide monolayers of the type MX2 (M = Ti, Zr, Hf, V, Nb, Ta, Mo, Cr, W; X= S, Se, Te). The adsorption and diffusion of lithium on the stable MX2 phase was also investigated for potential application as an anode for lithium ion batteries. Some of these compounds were found to be stable in the 2H phase and some are in the 1T or 1T' phase, but only a few of them were stable in both 2H/1T or 2H/1T' phases. The results show that lithium is energetically favourable for adsorption on MX2 monolayers, which can be semiconductors with a narrow bandgap and metallic materials. Lithium cannot be adsorbed onto 2H-WS2 and 2H-WSe2, which have large bandgaps of 1.66 and 1.96 eV, respectively. The diffusion energy barrier is in the range between 0.17 and 0.64 eV for lithium on MX2 monolayers, while for most of the materials it was found to be around 0.25 eV. Therefore, this work illustrated that most of the MX2 monolayers explored in this work can be used as promising anode materials for lithium ion batteries.

DFT investigation of capacious, ultrafast and highly conductive hexagonal Cr2C and V2C monolayers as anode materials for high-performance lithium-ion batteries

2017 ◽  
Vol 19 (11) ◽  
pp. 7807-7819 ◽  
Author(s):  
Zhenming Xu ◽  
Xiaojun Lv ◽  
Jiangan Chen ◽  
Liangxing Jiang ◽  
Yanqing Lai ◽  
...  
Keyword(s):  
Lithium Ion Batteries ◽  
First Principles ◽  
Anode Materials ◽  
High Performance ◽  
Lithium Ion ◽  
First Principles Calculations

To assess the potential of hexagonal Cr2C and V2C monolayers as anode materials in lithium-ion batteries, first-principles calculations and AIMD simulations were carried out.

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