scholarly journals Solvent-Free Mechanochemical Approach towards Thiospinel MgCr2S4 as a Potential Electrode for Post-Lithium Ion Batteries

Batteries ◽  
2020 ◽  
Vol 6 (3) ◽  
pp. 43
Author(s):  
Laura Caggiu ◽  
Stefano Enzo ◽  
Lorenzo Stievano ◽  
Romain Berthelot ◽  
Claudio Gerbaldi ◽  
...  
Keyword(s):  
Ion Mobility ◽  
Lithium Batteries ◽  
Density Functional ◽  
Lithium Battery ◽  
Electrode Materials ◽  
Lithium Ion ◽  
Functional Theory ◽  
Potential Electrode ◽  
New Compounds ◽  
Induced Reaction

Several new compounds, with desirable properties of ion mobility and working voltage, have been recently proposed using a density functional theory (DFT) computational approach as potential electrode materials for beyond-lithium battery systems. After evaluation of the ‘energy above hull’, thiospinel MgCr2S4 has been suggested as interesting multivalent battery cathode candidate, even though the synthesis of its exact stoichiometry poses serious challenges. In this work, MgCr2S4 is prepared using an innovative mechanochemical route starting from magnesium or magnesium hydride, chromium, and sulfur powders. The progress of such mechanically induced reaction as a function of processing time is carefully monitored by XRD with Rietveld refinement, evidencing the occurrence of a mechanically induced self-propagating reaction (MSR). The effect of parameters associated with the milling apparatus (impact energy) on the products composition are also investigated. To our knowledge, this work represents the first report of the scalable and simple mechanical alloying synthesis of thiospinel MgCr2S4 (space group Fd-3 m, a = 10.09 Å) and opens up interesting possibilities for the exploitation of such material in next-generation post-lithium batteries.

A density functional theory study on the thermodynamic and dynamic properties of anthraquinone analogue cathode materials for rechargeable lithium ion batteries

2017 ◽  
Vol 19 (19) ◽  
pp. 12480-12489 ◽  
Author(s):  
Shu-Jing Yang ◽  
Xiao-Ya Qin ◽  
Rongxing He ◽  
Wei Shen ◽  
Ming Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Lithium Ion Batteries ◽  
Density Functional ◽  
Lithium Battery ◽  
Dynamic Properties ◽  
Lithium Ion ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Rechargeable Lithium Battery ◽  
Theoretical Design

Thermodynamic and dynamic properties of anthraquinone as the cathode material of rechargeable lithium battery can be largely improved using theoretical design.

Thermodynamic and redox properties of graphene oxides for lithium-ion battery applications: a first principles density functional theory modeling approach

2016 ◽  
Vol 18 (30) ◽  
pp. 20600-20606 ◽  
Author(s):  
Sunghee Kim ◽  
Ki Chul Kim ◽  
Seung Woo Lee ◽  
Seung Soon Jang
Keyword(s):  
Density Functional Theory ◽  
Lithium Ion Battery ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Density Functional ◽  
Electrode Materials ◽  
Lithium Ion ◽  
Redox Properties ◽  
Graphene Oxides ◽  
Functional Theory

Understanding the thermodynamic stability and redox properties of oxygen functional groups on graphene is critical to systematically design stable graphene-based positive electrode materials with high potential for lithium-ion battery applications.

Boron-doped coronenes with high redox potential for organic positive electrodes in lithium-ion batteries: a first-principles density functional theory modeling study

2018 ◽  
Vol 6 (21) ◽  
pp. 10111-10120 ◽  
Author(s):  
Yuntong Zhu ◽  
Ki Chul Kim ◽  
Seung Soon Jang
Keyword(s):  
Lithium Ion Batteries ◽  
Density Functional ◽  
Electrode Materials ◽  
Chemical Properties ◽  
Lithium Ion ◽  
Functional Theory ◽  
Positive Electrodes ◽  
Boron Doped ◽  
Physical And Chemical ◽  
And Chemical Properties

Boron-doped coronenes are attractive as promising positive electrode materials for lithium-ion batteries due to the unique physical and chemical properties of coronene.

MX (M = Ge, Sn; X = S, Se) sheets: theoretical prediction of new promising electrode materials for Li ion batteries

2016 ◽  
Vol 4 (28) ◽  
pp. 10906-10913 ◽  
Author(s):  
Yungang Zhou
Keyword(s):  
Density Functional Theory ◽  
High Performance ◽  
Density Functional ◽  
Electrode Materials ◽  
Lithium Ion ◽  
Density Functional Theory Calculations ◽  
Two Dimensional ◽  
Li Ion Batteries ◽  
Functional Theory ◽  
Li Ion

In this work, via density functional theory calculations, we explored the interaction of Li with recently synthesized two-dimensional structures, MX (M = Ge, Sn; X = S, Se) sheets, for application in high-performance lithium ion batteries.

scholarly journals Fabrication and Characterization of Nylon 66/PAN Nanofibrous Film Used as Separator of Lithium-Ion Battery

Polymers ◽  
2021 ◽  
Vol 13 (12) ◽  
pp. 1984
Author(s):  
Yu-Hsun Nien ◽  
Chih-Ning Chang ◽  
Pao-Lin Chuang ◽  
Chun-Han Hsu ◽  
Jun-Lun Liao ◽  
...  
Keyword(s):  
Lithium Ion Battery ◽  
Lithium Batteries ◽  
Lithium Battery ◽  
Coulombic Efficiency ◽  
Electronic Devices ◽  
Lithium Ion ◽  
Nylon 66 ◽  
Excellent Electrochemical Performance ◽  
Fabrication And Characterization

In recent years, portable electronic devices have flourished, and the safety of lithium batteries has received increasing attention. In this study, nanofibers were prepared by electrospinning using different ratios of nylon 66/polyacrylonitrile (PAN), and their properties were studied and compared with commercial PP separators. The experimental results show that the addition of PAN in nylon 66/PAN nanofibrous film used as separator of lithium-ion battery can enhance the porosity up to 85%. There is also no significant shrinkage in the shrinkage test, and the thermal dimensional stability is good. When the Li/LiFePO4 lithium battery is prepared by nylon 66/PAN nanofibrous film used as separator, the capacitor can be maintained at 140 mAhg−1 after 20 cycles at 0.1 C, and the coulombic efficiency is still maintained at 99%, which has excellent electrochemical performance.

scholarly journals Predicting the new carbon nanocages, fullerynes: a DFT study

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Mohammad Qasemnazhand ◽  
Farhad Khoeini ◽  
Farah Marsusi
Keyword(s):  
Density Functional Theory ◽  
Lithium Ion Batteries ◽  
Density Functional ◽  
Lithium Ion ◽  
The Other ◽  
Electron Affinities ◽  
Chemical Formula ◽  
Functional Theory ◽  
Triple Bonds ◽  
Structural And Electronic Properties

AbstractIn this study, based on density functional theory, we propose a new branch of pseudo-fullerenes which contain triple bonds with sp hybridization. We call these new nanostructures fullerynes, according to IUPAC. We present four samples with the chemical formula of C4nHn, and the structures derived from fulleranes. We compare the structural and electronic properties of these structures with those of two common fullerenes and fulleranes systems. The calculated electron affinities of the sampled fullerynes are negative, and much smaller than those of fullerenes, so they should be chemically more stable than fullerenes. Although fulleranes also exhibit higher chemical stability than fullerynes, but pentagon or hexagon of the fullerane structures cannot pass ions and molecules. Applications of fullerynes can be included in the storage of ions and gases at the nanoscale. On the other hand, they can also be used as cathode/anode electrodes in lithium-ion batteries.

Developments in Rechargeable Mno2Electrodes for Lithium Batteries

1988 ◽  
Vol 135 ◽  
Author(s):  
Michael M Thackeray
Keyword(s):  
Lithium Batteries ◽  
Lithium Battery ◽  
Electrode Materials ◽  
State Of The Art ◽  
Structural Features ◽  
Rechargeable Batteries ◽  
Current State ◽  
Alternative Systems ◽  
Battery Technology ◽  
Made In

AbstractConsiderable efforts are in progress to develop rechargeable batteries as alternative systems to the nickel-cadmium battery. In this regard, several advances have been made in ambient-temperature lithium battery technology, and specifically in the engineering of rechargeable lithium/manganese dioxide cells. This paper reviews the current state of the art in rechargeable Li/MnO2battery technology; particular attention is paid to the structural features of various MnO2electrode materials which influence their electrochemical and cycling behaviour in lithium cells.

Recent progress in rechargeable lithium batteries with organic materials as promising electrodes

2016 ◽  
Vol 4 (19) ◽  
pp. 7091-7106 ◽  
Author(s):  
Jian Xie ◽  
Qichun Zhang
Keyword(s):  
Lithium Ion Batteries ◽  
Lithium Batteries ◽  
Recent Progress ◽  
Electrode Materials ◽  
Negative Electrode ◽  
Lithium Ion ◽  
Positive Electrode ◽  
Rechargeable Lithium Batteries ◽  
Organic Electrode ◽  
Negative Electrode Materials

Different organic electrode materials in lithium-ion batteries are divided into three types: positive electrode materials, negative electrode materials, and bi-functional electrode materials, and are further discussed.

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