First-Principles Calculations, Electrochemical and X-ray Absorption Studies of Li-Ni-PO4Surface-TreatedxLi2MnO3·(1−x)LiMO2(M = Mn, Ni, Co) Electrodes for Li-Ion Batteries

2011 ◽  
Vol 159 (2) ◽  
pp. A121-A127 ◽  
Author(s):  
D. Shin ◽  
C. Wolverton ◽  
J. R. Croy ◽  
M. Balasubramanian ◽  
S.-H. Kang ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Li Ion Batteries ◽  
X Ray ◽  
Absorption Studies ◽  
Li Ion ◽  
X Ray Absorption

Operando X-ray diffraction and X-ray absorption studies of the structural transformation upon cycling excess Li layered oxide Li[Li1/18Co1/6Ni1/3Mn4/9]O2 in Li ion batteries

2015 ◽  
Vol 3 (16) ◽  
pp. 8613-8626 ◽  
Author(s):  
Ching-Hsiang Chen ◽  
Chun-Jern Pan ◽  
Wei-Nien Su ◽  
John Rick ◽  
Chih-Jen Wang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Li Ion Batteries ◽  
X Ray Diffraction ◽  
Lithium Ions ◽  
X Ray ◽  
Oxygen Ions ◽  
Surface Electronic Structure ◽  
Absorption Studies ◽  
Li Ion ◽  
X Ray Absorption

Co helps maintain the lithium ions stably in the transition metal inter slabs and the surface electronic structure of oxygen ions is reversible during cycling between 4.6 V and 2.5 V.

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

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.

A novel surface-sensitive X-ray absorption spectroscopic detector to study the thermal decomposition of cathode materials for Li-ion batteries

2016 ◽  
Vol 325 ◽  
pp. 79-83
Author(s):  
Takamasa Nonaka ◽  
Chikaaki Okuda ◽  
Hideaki Oka ◽  
Yusaku F. Nishimura ◽  
Yoshinari Makimura ◽  
...  
Keyword(s):  
Thermal Decomposition ◽  
Cathode Materials ◽  
Li Ion Batteries ◽  
X Ray ◽  
Li Ion ◽  
X Ray Absorption

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 New Insights on the Reversible Lithiation Mechanism of TiO2(B) by Operando X-ray Absorption Spectroscopy and X-ray Diffraction Assisted by First-Principles Calculations

2014 ◽  
Vol 118 (47) ◽  
pp. 27210-27218 ◽  
Author(s):  
Marcus Fehse ◽  
Mouna Ben Yahia ◽  
Laure Monconduit ◽  
Frédéric Lemoigno ◽  
Marie-Liesse Doublet ◽  
...  
Keyword(s):  
Absorption Spectroscopy ◽  
First Principles ◽  
First Principles Calculations ◽  
X Ray Diffraction ◽  
X Ray ◽  
X Ray Absorption

Structural complexity of layered-spinel composite electrodes for Li-ion batteries

2010 ◽  
Vol 25 (8) ◽  
pp. 1601-1616 ◽  
Author(s):  
Jordi Cabana ◽  
Christopher S. Johnson ◽  
Xiao-Qing Yang ◽  
Kyung-Yoon Chung ◽  
Won-Sub Yoon ◽  
...  
Keyword(s):  
Structural Complexity ◽  
Composite Electrodes ◽  
Li Ion Batteries ◽  
X Ray Diffraction ◽  
X Ray ◽  
Different Temperatures ◽  
Li Ion ◽  
Excess Phase ◽  
X Ray Absorption

The complexity of layered-spinel yLi2MnO3·(1 – y)Li1+xMn2–xO4 (Li:Mn = 1.2:1; 0 ≤ x ≤ 0.33; y ≥ 0.45) composites synthesized at different temperatures has been investigated by a combination of x-ray diffraction (XRD), x-ray absorption spectroscopy (XAS), and nuclear magnetic resonance (NMR). While the layered component does not change substantially between samples, an evolution of the spinel component from a high to a low lithium excess phase has been traced with temperature by comparing with data for pure Li1+xMn2–xO4. The changes that occur to the structure of the spinel component and to the average oxidation state of the manganese ions within the composite structure as lithium is electrochemically removed in a battery have been monitored using these techniques, in some cases in situ. Our 6Li NMR results constitute the first direct observation of lithium removal from Li2MnO3 and the formation of LiMnO2 upon lithium reinsertion.

Sign in / Sign up

Export Citation Format

Share Document