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.

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.

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.

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.

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.

Integrating First-Principle Calculation and Phase-Field Simulation for Lithium Dendritic Growth on the Anode of a Lithium-Ion Battery

2016 ◽  
Author(s):  
Lei Chen
Keyword(s):  
Phase Field ◽  
First Principles ◽  
Field Model ◽  
Phase Field Model ◽  
Lithium Ion ◽  
First Principles Calculation ◽  
Li Ion Batteries ◽  
First Principle Calculation ◽  
Dendrite Formation ◽  
Li Ion

Lithium (Li) dendrite formation compromises the reliability of Li-ion batteries, either because dendrite pieces lose electrical contractor or growing dendrite penetrates the separator and leads to internal short-circuiting. In this paper, a multi-scale computational approach integrating phase-field model and first-principles calculation is proposed to predict the Li dendrite formation at the anode/electrolyte interface of Li-ion batteries. The first-principles calculation is employed to atomically determine the interfacial energy, which is subsequently fed into the phase-field model at the micro-scale. 1D distribution of fields is first analyzed to validate the proposed model. An apparent 2D tree-type Li dendrite, widely observed in experiments during electrodeposition, is produced using the model. Finally, the 2D dendritic evolution under different electrochemical conditions specified by the applied current densities is discussed.

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