First-Principles Studies of the Lithiation and Delithiation Paths in Si Anodes in Li-Ion Batteries

2019 ◽  
Vol 123 (37) ◽  
pp. 22775-22786 ◽  
Author(s):  
Kwai S. Chan ◽  
Wu-Wei Liang ◽  
Candace K. Chan
Keyword(s):  
First Principles ◽  
Li Ion Batteries ◽  
Li Ion ◽  
Si Anodes

scholarly journals Computational screening of phosphite derivatives as high-performance additives in high-voltage Li-ion batteries

RSC Advances ◽  
2017 ◽  
Vol 7 (32) ◽  
pp. 20049-20056 ◽  
Author(s):  
Young-Kyu Han ◽  
Jaeik Yoo ◽  
Taeeun Yim
Keyword(s):  
High Voltage ◽  
First Principles ◽  
High Performance ◽  
First Principles Calculations ◽  
Li Ion Batteries ◽  
Computational Screening ◽  
Screening Protocol ◽  
Li Ion ◽  
Performance Additives ◽  
Additive Materials

We presented a computational screening protocol for the efficient development of cathode-electrolyte interphase (CEI)-forming additive materialsviathe first-principles calculations.

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.

SEI layer and impact on Si-anodes for Li-ion batteries

2022 ◽  
pp. 183-263
Author(s):  
Partha Saha ◽  
Tandra Rani Mohanta ◽  
Abhishek Kumar
Keyword(s):  
Li Ion Batteries ◽  
Sei Layer ◽  
Li Ion ◽  
Si Anodes

scholarly journals Ni–Sn intermetallics as an efficient buffering matrix of Si anodes in Li-ion batteries

2020 ◽  
Vol 8 (35) ◽  
pp. 18132-18142 ◽  
Author(s):  
Tahar Azib ◽  
Nicolas Bibent ◽  
Michel Latroche ◽  
Florent Fischer ◽  
Jean-Claude Jumas ◽  
...  
Keyword(s):  
Silicon Nanoparticles ◽  
Coulombic Efficiency ◽  
High Capacity ◽  
Cycle Life ◽  
Li Ion Batteries ◽  
Long Cycle ◽  
Long Cycle Life ◽  
Intermetallic Matrix ◽  
Li Ion ◽  
Si Anodes

High-capacity Si-based anodes with good coulombic efficiency and long-cycle life are achieved by embedding silicon nanoparticles in dual Ni3Sn4/Ni3Sn2 active/inactive intermetallic matrix.

Li intercalation mechanisms in CaTi5O11, a bronze-B derived compound

2016 ◽  
Vol 18 (47) ◽  
pp. 32042-32049 ◽  
Author(s):  
Donghee Chang ◽  
Anton Van der Ven
Keyword(s):  
Electrochemical Properties ◽  
Anode Material ◽  
First Principles ◽  
Li Ion Batteries ◽  
First Principles Study ◽  
Li Ion

A first-principles study was performed to elucidate the electrochemical properties of CaTi5O11, a recently discovered compound that is a crystallographic variant of TiO2(B) and that shows promise as an anode material for Li-ion batteries.

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