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.

Systematic Search for Lithium Ion Conducting Compounds by Screening of Compositions Combined with Atomistic Simulation

MRS Advances ◽  
2017 ◽  
Vol 2 (9) ◽  
pp. 483-489 ◽  
Author(s):  
Daniel Mutter ◽  
Daniel F. Urban ◽  
Christian Elsässer
Keyword(s):  
First Principles ◽  
Atomistic Simulation ◽  
Ionic Conduction ◽  
Lithium Ion ◽  
First Principles Calculations ◽  
Li Ion Batteries ◽  
Simulation Approach ◽  
Structural Framework ◽  
Li Ion ◽  
Ion Conducting

ABSTRACTReplacing liquid by solid state electrolytes has the potential to significantly improve current Li ion batteries concerning performance and safety. The material class NZP, based on the compound NaZr2(PO4)3, exhibits a structural framework suitable for ionic conduction. In this work, a systematic compositional screening and simulation approach, combining classical molecular-dynamics, first-principles calculations, and structural analysis was applied, with which a set of new Li ion conducting NZP compounds could be identified.

Graphdiyne as an ideal monolayer coating material for lithium-ion battery cathodes with ultralow areal density and ultrafast Li penetration

2018 ◽  
Vol 6 (26) ◽  
pp. 12630-12636 ◽  
Author(s):  
Sheng Gong ◽  
Shuo Wang ◽  
Junyi Liu ◽  
Yaguang Guo ◽  
Qian Wang
Keyword(s):  
Lithium Ion Battery ◽  
First Principles ◽  
Lithium Ion ◽  
Areal Density ◽  
Coating Material ◽  
First Principles Calculations ◽  
Li Ion Batteries ◽  
Li Ion

Graphdiyne coating for cathodes of Li-ion batteries is proposed using first-principles calculations with ultralow areal density and ultrafast Li penetration.

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 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.

Capacity Loss Estimation For Li-Ion Batteries Based On A Semi-Empirical Model

2021 ◽  
Author(s):  
Mohammed Rabah ◽  
Eero Immonen ◽  
Sajad Shahsavari ◽  
Mohammad-Hashem Haghbayan ◽  
Kirill Murashko ◽  
...  
Keyword(s):  
Lithium Ion Batteries ◽  
Empirical Model ◽  
Lithium Ion ◽  
Average Error ◽  
Li Ion Batteries ◽  
Capacity Loss ◽  
Capacity Degradation ◽  
Battery Capacity ◽  
Li Ion ◽  
Semi Empirical

Understanding battery capacity degradation is instrumental for designing modern electric vehicles. In this paper, a Semi-Empirical Model for predicting the Capacity Loss of Lithium-ion batteries during Cycling and Calendar Aging is developed. In order to redict the Capacity Loss with a high accuracy, battery operation data from different test conditions and different Lithium-ion batteries chemistries were obtained from literature for parameter optimization (fitting). The obtained models were then compared to experimental data for validation. Our results show that the average error between the estimated Capacity Loss and measured Capacity Loss is less than 1.5% during Cycling Aging, and less than 2% during Calendar Aging. An electric mining dumper, with simulated duty cycle data, is considered as an application example.

scholarly journals Derating Guidelines for Lithium-Ion Batteries

Energies ◽  
2018 ◽  
Vol 11 (12) ◽  
pp. 3295 ◽  
Author(s):  
Yongquan Sun ◽  
Saurabh Saxena ◽  
Michael Pecht
Keyword(s):  
Lithium Ion ◽  
Stress Factors ◽  
Li Ion Batteries ◽  
Degradation Data ◽  
Capacity Loss ◽  
Battery Capacity ◽  
Operational Life ◽  
Battery Degradation ◽  
Li Ion

Derating is widely applied to electronic components and products to ensure or extend their operational life for the targeted application. However, there are currently no derating guidelines for Li-ion batteries. This paper presents derating methodology and guidelines for Li-ion batteries using temperature, discharge C-rate, charge C-rate, charge cut-off current, charge cut-off voltage, and state of charge (SOC) stress factors to reduce the rate of capacity loss and extend battery calendar life and cycle life. Experimental battery degradation data from our testing and the literature have been reviewed to demonstrate the role of stress factors in battery degradation and derating for two widely used Li-ion batteries: graphite/LiCoO2 (LCO) and graphite/LiFePO4 (LFP). Derating factors have been computed based on the battery capacity loss to quantitatively evaluate the derating effects of the stress factors and identify the significant factors for battery derating.

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
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