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

Simon Loftager; Juan María García-Lastra; Tejs Vegge

doi:10.1039/c6cp06312h

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

Physical Chemistry Chemical Physics ◽

10.1039/c6cp06312h ◽

2017 ◽

Vol 19 (3) ◽

pp. 2087-2094 ◽

Cited By ~ 10

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.

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Theoretical dopant screening and processing optimization for vanadium disulfide as cathode material for Li-air batteries: A density functional theory study

Applied Surface Science ◽

10.1016/j.apsusc.2020.145276 ◽

2020 ◽

Vol 508 ◽

pp. 145276 ◽

Cited By ~ 1

Author(s):

Jungwook Woo ◽

Eun Seob Sim ◽

Minyeong Je ◽

Heechae Choi ◽

Yong-Chae Chung

Keyword(s):

Density Functional Theory ◽

Cathode Material ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Processing Optimization

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Density functional theory study on oxygen adsorption in LaSrCoO4: An extended cathode material for solid oxide fuel cells

Applied Surface Science ◽

10.1016/j.apsusc.2011.11.050 ◽

2012 ◽

Vol 258 (7) ◽

pp. 3133-3138 ◽

Cited By ~ 15

Author(s):

Jun Zhou ◽

Gang Chen ◽

Kai Wu ◽

Yonghong Cheng ◽

Bo Peng ◽

...

Keyword(s):

Density Functional Theory ◽

Fuel Cells ◽

Solid Oxide Fuel Cells ◽

Cathode Material ◽

Density Functional ◽

Oxygen Adsorption ◽

Solid Oxide ◽

Oxide Fuel ◽

Density Functional Theory Study ◽

Functional Theory

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Formation and thermodynamic stability of oxygen vacancies in typical cathode materials for Li-ion batteries: Density functional theory study

Solid State Ionics ◽

10.1016/j.ssi.2020.115257 ◽

2020 ◽

Vol 347 ◽

pp. 115257

Author(s):

Wei Hu ◽

Hewen Wang ◽

Wenwei Luo ◽

Bo Xu ◽

Chuying Ouyang

Keyword(s):

Density Functional Theory ◽

Thermodynamic Stability ◽

Cathode Materials ◽

Density Functional ◽

Oxygen Vacancies ◽

Li Ion Batteries ◽

Density Functional Theory Study ◽

Functional Theory ◽

Li Ion

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

ChemInform ◽

10.1002/chin.200407001 ◽

2004 ◽

Vol 35 (7) ◽

Cited By ~ 1

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

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Electrical structures, magnetic polaron and lithium ion dynamics in three transition metal doped LiFe1−xMxPO4 (M = Mn, Co and La) cathode material for Li ion batteries from density functional theory study

Solid State Ionics ◽

10.1016/j.ssi.2016.06.009 ◽

2016 ◽

Vol 294 ◽

pp. 73-81 ◽

Cited By ~ 11

Author(s):

Yi Xiao ◽

Fu Chun Zhang ◽

Jeong In Han

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Lithium Ion ◽

Magnetic Polaron ◽

Ion Dynamics ◽

Li Ion Batteries ◽

Density Functional Theory Study ◽

Functional Theory ◽

Li Ion ◽

Metal Doped

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Mapping Correlations in Li-Ion Battery Cathode Properties: Results from Thousands of Density Functional Theory Calculations

ECS Meeting Abstracts ◽

10.1149/ma2010-03/1/465 ◽

2010 ◽

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Li Ion Battery ◽

Functional Theory ◽

Li Ion

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Probing the Li Insertion Mechanism of ZnFe2O4 in Li-Ion Batteries: A Combined X-Ray Diffraction, Extended X-Ray Absorption Fine Structure, and Density Functional Theory Study

Chemistry of Materials ◽

10.1021/acs.chemmater.7b00467 ◽

2017 ◽

Vol 29 (10) ◽

pp. 4282-4292 ◽

Cited By ~ 39

Author(s):

Yiman Zhang ◽

Christopher J. Pelliccione ◽

Alexander B. Brady ◽

Haoyue Guo ◽

Paul F. Smith ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Li Ion Batteries ◽

Density Functional Theory Study ◽

X Ray Diffraction ◽

Functional Theory ◽

X Ray ◽

Insertion Mechanism ◽

Li Ion ◽

X Ray Absorption

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Informatics-Aided Density Functional Theory Study on the Li Ion Transport of Tavorite-Type LiMTO4F (M3+–T5+, M2+–T6+)

Journal of Chemical Information and Modeling ◽

10.1021/ci500752n ◽

2015 ◽

Vol 55 (6) ◽

pp. 1158-1168 ◽

Cited By ~ 24

Author(s):

Randy Jalem ◽

Mayumi Kimura ◽

Masanobu Nakayama ◽

Toshihiro Kasuga

Keyword(s):

Density Functional Theory ◽

Ion Transport ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Li Ion

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Improved performance of graphene doped with pyridinic N for Li-ion battery: a density functional theory model

Physical Chemistry Chemical Physics ◽

10.1039/c3cp51987b ◽

2013 ◽

Vol 15 (31) ◽

pp. 12982 ◽

Cited By ~ 59

Author(s):

Xiang-kai Kong ◽

Qian-wang Chen

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Theory Model ◽

Li Ion Battery ◽

Functional Theory ◽

Li Ion ◽

Improved Performance ◽

Pyridinic N

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Methylene imino radical H2CN : matrix isolation ESR and density functional theory study

Molecular Physics ◽

10.1080/002689799165107 ◽

1999 ◽

Vol 96 (6) ◽

pp. 993-1000 ◽

Cited By ~ 2

Author(s):

PAUL H. KASAI

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Matrix Isolation ◽

Density Functional Theory Study ◽

Functional Theory

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