Density functional theory calculations for ethylene carbonate-based binary electrolyte mixtures in lithium ion batteries

2014 ◽  
Vol 14 (3) ◽  
pp. 349-354 ◽  
Author(s):  
Mahesh Datt Bhatt ◽  
Colm O'Dwyer
Keyword(s):  
Density Functional Theory ◽  
Lithium Ion Batteries ◽  
Density Functional ◽  
Ethylene Carbonate ◽  
Lithium Ion ◽  
Density Functional Theory Calculations ◽  
Electrolyte Mixtures ◽  
Functional Theory

Density functional theory calculations for the interaction of Li+ cations and PF6– anions with nonaqueous electrolytes

2011 ◽  
Vol 89 (12) ◽  
pp. 1525-1532 ◽  
Author(s):  
Mahesh Datt Bhatt ◽  
Maenghyo Cho ◽  
Kyeongjae Cho
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Ethylene Carbonate ◽  
Lithium Ion ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Nonaqueous Electrolytes ◽  
Ethyl Methyl ◽  
Methyl Carbonate ◽  
Solvent Molecules

The interaction of lithium (Li+) cation and hexafluorophosphate (PF6–) anion with nonaqueous electrolytes is studied by using density functional theory at the B3LYP/6–311++G(d,p) level in the gas phase in terms of the coordination of Li+ and PF6– with these solvents. Ethylene carbonate (EC) coordinates with Li+ and PF6– most strongly and reaches the anode and cathode most easily because of its highest dielectric constant among all the solvent molecules, resulting in its preferential reduction on the anode and oxidation on the cathode. For cyclic carbonates EC and propylene carbonate (PC), the structure Li+(S)4 is found to be the most stable. However, for linear carbonates dimethyl carbonate (DMC), diethyl carbonate (DEC), and ethyl methyl carbonate (EMC), the formation of PF6–(S)n=1–3 is not favorable. Such analysis may be useful in applications for lithium ion batteries.

The structure–electrochemical property relationship of quinone electrodes for lithium-ion batteries

2018 ◽  
Vol 20 (19) ◽  
pp. 13478-13484 ◽  
Author(s):  
Licheng Miao ◽  
Luojia Liu ◽  
Zhenfeng Shang ◽  
Yixin Li ◽  
Yong Lu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electrochemical Properties ◽  
Lithium Ion Batteries ◽  
Electrochemical Property ◽  
Density Functional ◽  
Lithium Ion ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Relationship Of ◽  
Structural Influence

The structural influence on electrochemical properties of quinones in LIBs is unraveled by density functional theory calculations.

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.

A DFT study on a borophene/boron nitride interface for its application as an electrode

2020 ◽  
Vol 22 (6) ◽  
pp. 3304-3313
Author(s):  
Muhammad Isa Khan ◽  
Abdul Majid ◽  
Naveed Ashraf ◽  
Irslan Ullah
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Lithium Ion Batteries ◽  
Anode Material ◽  
Density Functional ◽  
Lithium Ion ◽  
Dft Study ◽  
Functional Theory

In order to search for a new anode material for lithium-ion batteries (LIBs), a borophene/boron nitride (B/BN) interface was investigated in detail using density functional theory.

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.

scholarly journals Controlling the Lithium Intercalation Voltage in the Li(Mn1-xNix)2O4 Spinel via Tuning of the Ni Concentration: a Density Functional Theory Study

2021 ◽  
Vol 74 ◽  
Author(s):  
Kemeridge T. Malatji ◽  
David Santos-Carballal ◽  
Umberto Terranova ◽  
Phuti E. Ngoepe ◽  
Nora H. de Leeuw
Keyword(s):  
Solid Solution ◽  
Density Functional Theory ◽  
Cathode Material ◽  
Lithium Ion Batteries ◽  
Density Functional ◽  
Lithium Ion ◽  
Lithium Intercalation ◽  
Functional Theory ◽  
Teller Distortion ◽  
Wide Range

ABSTRACT LiMn2O4 spinel is a promising cathode material for secondary lithium-ion batteries. Despite showing a high average voltage of lithium intercalation, the material is structurally unstable, undergoing lowering of the crystal symmetry due to Jahn-Teller distortion of the six-fold Mn3+ cations. Although Ni has been proposed as a suitable substitutional dopant to improve the structural stability of LiMn2O4 and enhance the average lithium intercalation voltage, the thermodynamics of the Ni incorporation and its effect on the electrochemical properties of this spinel material are not yet known. In this work, we have employed density functional theory calculations with a Hubbard Hamiltonian (DFT+u) to investigate the thermodynamics of cation mixing in the Li(Mn1_xNix)2O4 solid solution. Our results suggest LiMn1.5Ni0.5O4 is the most stable composition from room temperature up to at least 1000 K, in agreement with experiments. We also found that the configurational entropy is much lower than the maximum entropy at 1000 K, indicating that higher temperatures are required to reach a fully disordered solid solution. A maximum average lithium intercalation voltage of 4.8 eV was calculated for the LiMn1.5Ni0.5O4 composition, which is very close to the experimental value. The temperature was found to have a negligible effect on the Li intercalation voltage of the most stable composition. The findings reported here support the application of LiMn1.5Ni0.5O4 as a suitable cathode material for lithium-ion batteries, with a highly stable voltage of intercalation under a wide range of temperatures. Keywords: Spinel, equilibrium concentration, mixing thermodynamics, solid-state chemistry and lithium voltage of intercalation.

Metallic FeSe monolayer as an anode material for Li and non-Li ion batteries: a DFT study

2020 ◽  
Vol 22 (16) ◽  
pp. 8902-8912 ◽  
Author(s):  
Xiaodong Lv ◽  
Fengyu Li ◽  
Jian Gong ◽  
Jinxing Gu ◽  
Shiru Lin ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electrochemical Performance ◽  
Lithium Ion Batteries ◽  
Anode Material ◽  
Density Functional ◽  
Lithium Ion ◽  
Li Ion Batteries ◽  
Functional Theory ◽  
Li Ion ◽  
Density Functional Theory Computations

By means of density functional theory computations, we explored the electrochemical performance of an FeSe monolayer as an anode material for lithium and non-lithium ion batteries (LIBs and NLIBs).

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