scholarly journals Study of Rechargeable Batteries Using Advanced Spectroscopic and Computational Techniques

2021 ◽  
Vol 6 (3) ◽  
pp. 26
Author(s):  
Bernardo Barbiellini ◽  
Jan Kuriplach ◽  
Rolando Saniz
Keyword(s):  
First Principles ◽  
Rechargeable Batteries ◽  
Computational Techniques ◽  
Proper Understanding ◽  
Ion Flow ◽  
Capacity Loss ◽  
Li Ion ◽  
Key Aspects ◽  
Complex Manner ◽  
Selection Of

Improving the efficiency and longevity of energy storage systems based on Li- and Na-ion rechargeable batteries presents a major challenge. The main problems are essentially capacity loss and limited cyclability. These effects are due to a hierarchy of factors spanning various length and time scales, interconnected in a complex manner. As a consequence, and in spite of several decades of research, a proper understanding of the ageing process has remained somewhat elusive. In recent years, however, combinations of advanced spectroscopy techniques and first-principles simulations have been applied with success to tackle this problem. In this Special Issue, we are pleased to present a selection of articles that, by precisely applying these methods, unravel key aspects of the reduction–oxidation reaction and intercalation processes. Furthermore, the approaches presented provide improvements to standard diagnostic and characterisation techniques, enabling the detection of possible Li-ion flow bottlenecks causing the degradation of capacity and cyclability.

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.

scholarly journals Identification of Li-ion battery models through monotonic echo serial networks for coarse data

2020 ◽  
Vol 28 (1) ◽  
pp. 109-120
Author(s):  
Antonio Álvarez-Caballero ◽  
Cecilio Blanco ◽  
Inés Couso ◽  
Luciano Sánchez
Keyword(s):  
First Principles ◽  
Experimental Validation ◽  
Expert Knowledge ◽  
Rechargeable Batteries ◽  
Li Ion Battery ◽  
Monotone Transformation ◽  
Battery Model ◽  
Inaccurate Data ◽  
Li Ion ◽  
Better Than

Abstract Monotone transformation models are extended to inaccurate data and are combined with recurrent neural networks in a new battery model that is able to ascertain the health of rechargeable batteries for automotive applications. The presented method exploits the information contained in the vehicle’s operational records better than other cutting-edge models and uses a minimum amount of human expert knowledge. The experimental validation of the technique includes a comparative analysis of batteries in different health conditions, comprising first-principles models and different machine learning procedures.

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.

Li Uptake in Carbon Nanotube Systems: A First Principles Investigation

2001 ◽  
Vol 706 ◽  
Author(s):  
Vincent Meunier ◽  
Jeremy Kephart ◽  
Christopher Roland ◽  
Jerry Bernholc
Keyword(s):  
Carbon Nanotube ◽  
Ab Initio ◽  
Ball Milling ◽  
First Principles ◽  
Topological Defects ◽  
Ion Bombardment ◽  
Ion Uptake ◽  
Li Ion ◽  
Pass Through ◽  
Non Equilibrium

AbstractCarbon nanotube systems can substantially increase their capacity for Li ion uptake, provided that the nanotube interiors become accessible to the ions. We examine theoretically, with ab initio simulations, the ability of Li ions to enter a nanotube interior. While our calculations show that it is quite unlikely for the ions to pass through pristine nanotubes, they are much more likely to enter via large-sized topological defects consisting of at least 9- or more membered rings. It is unlikely that such defects are formed spontaneously, but it may be possible to induce such topological defects by violent non-equilibrium means such as ball milling, chemical means and/or ion bombardment. Indeed, recent experiments on ball milled nanotube samples do report an important increase in the Li ion uptake.

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.

MoS2/Graphene Heterostructure Anode for Li-Ion Battery Application: A First-Principles Study

2021 ◽  
Vol 896 ◽  
pp. 53-59
Author(s):  
Yi Yang Shen
Keyword(s):  
Density Of States ◽  
First Principles ◽  
Open Circuit Voltage ◽  
Discharge Rate ◽  
Open Circuit ◽  
Crystal Formation ◽  
Li Ion Battery ◽  
Li Ion ◽  
Battery Anode ◽  
Charge Discharge

The development of next generation Li ion battery has attracted many attentions of researchers due to the rapidly increasing demands to portable energy storage devices. General Li metal/alloy anodes are confronted with challenges of dendritic crystal formation and slow charge/discharge rate. Recently, the prosperity of two-dimensional materials opens a new window for the design of battery anode. In the present study, MoS2/graphene heterostructure is investigate for the anode application of Li ion battery using first-principles calculations. The Li binding energy, open-circuit voltage, and electronic band structures are acquired for various Li concentrations. We found the open-circuit voltage decreases from ~2.28 to ~0.4 V for concentration from 0 to 1. Density of states show the electrical conductivity of the intercalated heterostructures can be significantly enhanced. The charge density differences are used to explain the variations of voltage and density of states. Last, ~0.43 eV diffusion energy barrier of Li implies the possible fast charge/discharge rate. Our study indicate MoS2/graphene heterostructure is promising material as Li ion battery anode.

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