First-Principles Methods in the Modeling of Li-Ion Battery Materials

2016 ◽  
pp. 268-317
Keyword(s):  
First Principles ◽  
Li Ion Battery ◽  
Battery Materials ◽  
Li Ion

scholarly journals Recent progress in theoretical and computational investigations of Li-ion battery materials and electrolytes

2015 ◽  
Vol 17 (7) ◽  
pp. 4799-4844 ◽  
Author(s):  
Mahesh Datt Bhatt ◽  
Colm O'Dwyer
Keyword(s):  
Recent Progress ◽  
Li Ion Battery ◽  
Battery Materials ◽  
Theoretical Investigations ◽  
Li Ion

Advancements and progress in computational and theoretical investigations of Li-ion battery materials and electrolytes are reviewed and assessed.

MoS2/Graphene Heterostructure Anode for Li-Ion Battery Application: A First-Principles Study

2021 ◽  
Vol 896 ◽  
pp. 53-59
Author(s):  
Yi Yang Shen
Keyword(s):  
Density Of States ◽  
First Principles ◽  
Open Circuit Voltage ◽  
Discharge Rate ◽  
Open Circuit ◽  
Crystal Formation ◽  
Li Ion Battery ◽  
Li Ion ◽  
Battery Anode ◽  
Charge Discharge

The development of next generation Li ion battery has attracted many attentions of researchers due to the rapidly increasing demands to portable energy storage devices. General Li metal/alloy anodes are confronted with challenges of dendritic crystal formation and slow charge/discharge rate. Recently, the prosperity of two-dimensional materials opens a new window for the design of battery anode. In the present study, MoS2/graphene heterostructure is investigate for the anode application of Li ion battery using first-principles calculations. The Li binding energy, open-circuit voltage, and electronic band structures are acquired for various Li concentrations. We found the open-circuit voltage decreases from ~2.28 to ~0.4 V for concentration from 0 to 1. Density of states show the electrical conductivity of the intercalated heterostructures can be significantly enhanced. The charge density differences are used to explain the variations of voltage and density of states. Last, ~0.43 eV diffusion energy barrier of Li implies the possible fast charge/discharge rate. Our study indicate MoS2/graphene heterostructure is promising material as Li ion battery anode.

First-Principles Study of EMIM-FAFSA Molecule Adsorption on a Li(100) Surface as a Model for Li-Ion Battery Electrodes

2012 ◽  
Vol 116 (15) ◽  
pp. 8493-8509 ◽  
Author(s):  
Hubert Valencia ◽  
Masanori Kohyama ◽  
Shingo Tanaka ◽  
Hajime Matsumoto
Keyword(s):  
First Principles ◽  
Li Ion Battery ◽  
First Principles Study ◽  
Molecule Adsorption ◽  
Li Ion

scholarly journals Mechanical properties of Li–Sn alloys for Li-ion battery anodes: A first-principles perspective

AIP Advances ◽  
2016 ◽  
Vol 6 (1) ◽  
pp. 015107 ◽  
Author(s):  
Panpan Zhang ◽  
Zengsheng Ma ◽  
Wenjuan Jiang ◽  
Yan Wang ◽  
Yong Pan ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
First Principles ◽  
Li Ion Battery ◽  
Li Ion

Magnetic Structure and Properties of the Li-Ion Battery Materials FeSO4F and LiFeSO4F

2011 ◽  
Vol 23 (11) ◽  
pp. 2922-2930 ◽  
Author(s):  
B. C. Melot ◽  
G. Rousse ◽  
J.-N. Chotard ◽  
M. Ati ◽  
J. Rodríguez-Carvajal ◽  
...  
Keyword(s):  
Magnetic Structure ◽  
Structure And Properties ◽  
Li Ion Battery ◽  
Battery Materials ◽  
Li Ion
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