Pristine and defect-containing phosphorene as promising anode materials for rechargeable Li batteries

2015 ◽  
Vol 3 (21) ◽  
pp. 11246-11252 ◽  
Author(s):  
Gen-Cai Guo ◽  
Xiao-Lin Wei ◽  
Da Wang ◽  
Yanping Luo ◽  
Li-Min Liu
Keyword(s):  
First Principles ◽  
Anode Materials ◽  
First Principles Calculations ◽  
Li Ion Batteries ◽  
Li Ion ◽  
Li Batteries

The pristine and defect-containing phosphorene as promising anode materials for Li-ion batteries (LIBs) have been systematically investigated by first-principles calculations.

Two-dimensional single-layer PC6 as promising anode materials for Li-ion batteries: The first-principles calculations study

2020 ◽  
Vol 510 ◽  
pp. 145493 ◽  
Author(s):  
Jianning Zhang ◽  
Lianqiang Xu ◽  
Chen Yang ◽  
Xiuying Zhang ◽  
Ling Ma ◽  
...  
Keyword(s):  
First Principles ◽  
Anode Materials ◽  
Single Layer ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Li Ion Batteries ◽  
Li Ion

scholarly journals Exploring the potentials of Ti3N2 and Ti3N2X2 (X = O, F, OH) monolayers as anodes for Li or non-Li ion batteries from first-principles calculations

RSC Advances ◽  
2019 ◽  
Vol 9 (69) ◽  
pp. 40340-40347 ◽  
Author(s):  
Hongli Yu ◽  
Wei Lin ◽  
Yongfan Zhang ◽  
Yi Li ◽  
Kaining Ding ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Metal Ion ◽  
Anode Materials ◽  
Rechargeable Batteries ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Li Ion Batteries ◽  
Dft Computations ◽  
Li Ion

The electronic properties and metal ion (Li, Na, Mg) storage capabilities of the two-dimensional Ti3N2 monolayer and its Ti3N2X2 derivatives (X = O, F, OH) as anode materials in rechargeable batteries are investigated by DFT computations.

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.

Moderate Energy for Charging Li-Ion Batteries Determined by First-Principles Calculations

2018 ◽  
Vol 1 (6) ◽  
pp. 209-214 ◽  
Author(s):  
Po-Tuan Chen ◽  
Fang-Haur Yang ◽  
Thangavel Sangeetha ◽  
Hong-Min Gao ◽  
K. David Huang
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Li Ion Batteries ◽  
Moderate Energy ◽  
Li Ion

Li@organic superhalogens: possible electrolytes in Li-ion batteries

2017 ◽  
Vol 53 (71) ◽  
pp. 9942-9945 ◽  
Author(s):  
G. Naaresh Reddy ◽  
Rakesh Parida ◽  
Santanab Giri
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Li Ion Batteries ◽  
Li Ion

First principles calculations on Li salts of organic heterocyclic superhalogens confirm that they can be used as potential electrolytes in Li-ion batteries.

First principles and experimental studies of empty Si46 as anode materials for Li-ion batteries

2016 ◽  
Vol 31 (23) ◽  
pp. 3657-3665 ◽  
Author(s):  
Kwai S. Chan ◽  
Michael A. Miller ◽  
Wuwei Liang ◽  
Carol Ellis-Terrell ◽  
Candace K. Chan
Keyword(s):  
First Principles ◽  
Anode Materials ◽  
Experimental Studies ◽  
Li Ion Batteries ◽  
Li Ion ◽  
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