scholarly journals Ethylene carbonate adsorption on the major surfaces of lithium manganese oxide Li1−xMn2O4 spinel (0.000 < x < 0.375): a DFT+U-D3 study

2020 ◽  
Vol 22 (12) ◽  
pp. 6763-6771
Author(s):  
Brian Ramogayana ◽  
David Santos-Carballal ◽  
Pablo A. Aparicio ◽  
Matthew G. Quesne ◽  
Khomotso P. Maenetja ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Cathode Material ◽  
Manganese Oxide ◽  
Density Functional ◽  
Ethylene Carbonate ◽  
Surface Reactivity ◽  
Lithium Manganese Oxide ◽  
Functional Theory ◽  
Lithium Manganese ◽  
Spinel Cathode

Surface reactivity of LiMn2O4 spinel cathode material towards ethylene carbonate (EC) electrolyte solvent using density functional theory (DFT).

scholarly journals A density functional theory study of the carbon-coating effects on lithium iron borate battery electrodes

2017 ◽  
Vol 19 (3) ◽  
pp. 2087-2094 ◽  
Author(s):  
Simon Loftager ◽  
Juan María García-Lastra ◽  
Tejs Vegge
Keyword(s):  
Density Functional Theory ◽  
Cathode Material ◽  
Carbon Coating ◽  
Density Functional ◽  
Li Ion Battery ◽  
Density Functional Theory Study ◽  
Iron Borate ◽  
Functional Theory ◽  
Carbon Coatings ◽  
Li Ion

Density functional theory modelling shows that carbon coatings on a LiFeBO3 cathode material does not impede the Li transport in a Li-ion battery.

First Principles Study on Structural and Electronic Properties of LiFeSO4OH Cathode Material for Lithium Ion Batteries

2014 ◽  
Vol 510 ◽  
pp. 33-38 ◽  
Author(s):  
F.W. Badrudin ◽  
M.S.A. Rasiman ◽  
M.F.M. Taib ◽  
N.H. Hussin ◽  
O.H. Hassan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Cathode Material ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Electronic Conductivity ◽  
Lithium Ion ◽  
Density Of State ◽  
Functional Theory ◽  
Structural And Electronic Properties

Structural and electronic properties of a new fluorine-free cathode material of polyanionichydroxysulfates, LiFeSO4OH withcaminitestructure are studied using first principles density functional theory. From the calculated result, it reveals that antiferromagnetic configuration is more stable compared to ferromagnetic and non-magnetic configuration. Meanwhile, the density of state calculation divulges that this material exhibited large d-d type of band gap and would behave as a Mott-Hubbard insulator. Thus, this behaviour can lead to poor electronic conductivity.

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