Decomposition of LiPF6 and Stability of PF5 in Li-Ion Battery Electrolytes. Density Functional Theory and Molecular Dynamics Studies.

ChemInform ◽  
2004 ◽  
Vol 35 (7) ◽  
Author(s):  
Ken Tasaki ◽  
Katsuya Kanda ◽  
Shinichiro Nakamura ◽  
Makoto Ue
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Density Functional ◽  
Li Ion Battery ◽  
Functional Theory ◽  
Li Ion

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.

Graphene adlayer growth between nonepitaxial graphene and Ni(111) substrate: a promising theoretical scheme

2020 ◽  
Author(s):  
Lijuan Meng ◽  
Jinlian Lu ◽  
Yujie Bai ◽  
Lili Liu ◽  
Tang Jingyi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Chemical Vapor Deposition ◽  
Molecular Dynamics Simulations ◽  
Vapor Deposition ◽  
Density Functional ◽  
Chemical Vapor ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Dynamics Simulations

Understanding the fundamentals of chemical vapor deposition bilayer graphene growth is crucial for its synthesis. By employing density functional theory calculations and classical molecular dynamics simulations, we have investigated the...

scholarly journals Ab initio molecular dynamics of hydrogen on tungsten surfaces

2021 ◽  
Author(s):  
Alberto Rodríguez-Fernández ◽  
Laurent Bonnet ◽  
Pascal Larrégaray ◽  
Ricardo Díez Muiño
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Ab Initio Molecular Dynamics ◽  
Dissociation Process ◽  
Functional Theory ◽  
Classical Molecular Dynamics ◽  
Hydrogen Molecules

The dissociation process of hydrogen molecules on W(110) was studied using density functional theory and classical molecular dynamics.

Diamond {111} Surface: Graphitization or Reconstruction?

1995 ◽  
Vol 383 ◽  
Author(s):  
G. Jungnickel ◽  
D. Porezag ◽  
Th. Frauenheim ◽  
W. R. L. Lambrecht ◽  
B. Segall ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Density Functional ◽  
Tight Binding ◽  
Diamond Growth ◽  
Functional Theory ◽  
Surface Phases ◽  
Surface Graphitization

ABSTRACTThe reconstruction of the diamond {1111} surface is re-examined by means of density functional theory based tight-binding molecular dynamics. Evidence is found for competition between a graphitizing tendency leading to an unreconstructed but relaxed 1 × 1 surface and a π-bonded chain-like 2 × 1 reconstruction. The implications of the possible co-existence of these two distinct surface phases for diamond growth are discussed.

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