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.

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.

Research on metallic chalcogen-functionalized monolayer-puckered V2CX2 (X = S, Se, and Te) as promising Li-ion battery anode materials

2021 ◽  
Author(s):  
Chunmei Tang ◽  
Xiaoxu Wang ◽  
Shengli Zhang
Keyword(s):  
Surface Area ◽  
Anode Materials ◽  
Large Surface Area ◽  
Two Dimensional ◽  
Li Ion Batteries ◽  
Li Ion Battery ◽  
Li Ion ◽  
Battery Anode

Two-dimensional MXene nanomaterials are promising anode materials for Li-ion batteries (LIBs) due to their excellent conductivity, large surface area, and high Li capability.

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.

Strain engineering and electric field tunable of the electronic properties of two-dimensional ZnGeN2 monolayer

2021 ◽  
Author(s):  
Thi Nga Do ◽  
Son-Tung Nguyen ◽  
Khang Pham
Keyword(s):  
Electric Field ◽  
Electronic Properties ◽  
First Principles ◽  
Strain Engineering ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Structural And Electronic Properties

In this work, by means of the first-principles calculations, we investigate the structural and electronic properties of a two-dimensional ZnGeN2 monolayer as well as the effects of strains and electric...

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

scholarly journals Carrier-mediated ferromagnetism in two-dimensional PtS2

RSC Advances ◽  
2020 ◽  
Vol 10 (2) ◽  
pp. 952-957 ◽  
Author(s):  
Konstantina Iordanidou ◽  
Michel Houssa ◽  
Clas Persson
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Hole Doping ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Impact

Using first principles calculations based on density functional theory the impact of hole doping on the magnetic and electronic properties of two dimensional PtS2 is studied.

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