scholarly journals A new approach to study combination mixture organic solvent ethylene carbonate with lithium-ion for alkali-ion battery: A density functional theory

2021 ◽  
Vol 11 ◽  
pp. 1672-1677
Author(s):  
Junaid Khan ◽  
Shah Khalid ◽  
Waqar Uddin ◽  
Rabah Khenata ◽  
Maaz Khan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Organic Solvent ◽  
Density Functional ◽  
Ethylene Carbonate ◽  
Lithium Ion ◽  
Functional Theory ◽  
New Approach ◽  
Alkali Ion

Lithium ion solvation by ethylene carbonates in lithium-ion battery electrolytes, revisited by density functional theory with the hybrid solvation model and free energy correction in solution

2016 ◽  
Vol 18 (34) ◽  
pp. 23607-23612 ◽  
Author(s):  
Wei Cui ◽  
Yves Lansac ◽  
Hochun Lee ◽  
Seung-Tae Hong ◽  
Yun Hee Jang
Keyword(s):  
Density Functional Theory ◽  
Free Energy ◽  
Lithium Ion Battery ◽  
Density Functional ◽  
Ethylene Carbonate ◽  
Lithium Ion ◽  
Ion Solvation ◽  
Solvation Model ◽  
Functional Theory ◽  
Energy Correction

Li+/Li0 solvation free energy in the ethylene carbonate (EC) electrolyte calculated by density functional theory combined with a hybrid solvation model.

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.

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 New Approach for Calculating the Band Gap of Semiconductors within the Density Functional Method

2015 ◽  
Vol 242 ◽  
pp. 434-439 ◽  
Author(s):  
Vasilii E. Gusakov
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Density Functional ◽  
Density Functional Method ◽  
Functional Method ◽  
Localized States ◽  
Experimental Accuracy ◽  
Functional Theory ◽  
New Approach ◽  
The Density Functional Theory

Within the framework of the density functional theory, the method was developed to calculate the band gap of semiconductors. We have evaluated the band gap for a number of monoatomic and diatomic semiconductors (Sn, Ge, Si, SiC, GaN, C, BN, AlN). The method gives the band gap of almost experimental accuracy. An important point is the fact that the developed method can be used to calculate both localized states (energy deep levels of defects in crystal), and electronic properties of nanostructures.

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.

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