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.

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.

scholarly journals POTASSIUM-INTERCALATED MANGANESE DIOXIDE AS LITHIUM-ION BATTERY CATHODES: A DENSITY FUNCTIONAL THEORY STUDY

SINERGI ◽  
2019 ◽  
Vol 23 (1) ◽  
pp. 55
Author(s):  
Agus Ismail ◽  
Herry Agung Prabowo ◽  
Muhammad Hilmy Alfaruqi
Keyword(s):  
Density Functional Theory ◽  
Energy Storage ◽  
Lithium Ion Battery ◽  
Density Functional ◽  
Present Report ◽  
Electronic Conductivity ◽  
Lithium Ion ◽  
Theoretical Research ◽  
Renewable Energy Resources ◽  
Functional Theory

It is obvious to harness the intermittent renewable energy resources, energy storage applications, such as a lithium-ion battery, are very important. α‒type MnO2 is considered as an attractive cathode material for lithium-ion battery due to its relatively large (2 × 2) tunnel structure, remarkable discharge capacity, low cost, and environmental benignity. However, low intrinsic electronic conductivity of α‒type MnO2 limits its full utilization as a cathode for a lithium-ion battery. Therefore, studies to enhance the α‒type MnO2 properties are undoubted of great interest. While previous computational studies have been focused on pristine α‒type MnO2, in the present report, we present the theoretical research on potassium-intercalated α‒type MnO2 using first principle Density Functional Theory calculations for the first time. Our results showed that potassium-intercalated α‒type MnO2 improved the electronic conductivity which beneficial for energy storage application. The structural transformation of potassium-intercalated α‒type MnO2 upon lithium insertion are also discussed. Our results may open the avenue for further utilization of potassium-intercalated α‒type MnO2 materials for not only the lithium-ion battery but also other type energy storage systems.

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.

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