Investigations on Nb2C monolayer as promising anode material for Li or non-Li ion batteries from first-principles calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (33) ◽  
pp. 27467-27474 ◽  
Author(s):  
Junping Hu ◽  
Bo Xu ◽  
Chuying Ouyang ◽  
Ying Zhang ◽  
Shengyuan A. Yang
Keyword(s):  
Anode Material ◽  
First Principles ◽  
Fast Diffusion ◽  
First Principles Calculations ◽  
Li Ion Batteries ◽  
Li Ion

The metallicity, high capacities, fast diffusion and low average intercalation potentials make Nb2C monolayer a promising LIBs/NLIBs anode.

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.

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.

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.

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

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.

Mono and bi-layer germanene as prospective anode material for Li-ion batteries: A first-principles study

2018 ◽  
Vol 16 ◽  
pp. e00314 ◽  
Author(s):  
Durgesh Kumar Sharma ◽  
Sudhir Kumar ◽  
A. Laref ◽  
Sushil Auluck
Keyword(s):  
Anode Material ◽  
First Principles ◽  
Li Ion Batteries ◽  
First Principles Study ◽  
Li Ion
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