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

Randy Jalem; Mayumi Kimura; Masanobu Nakayama; Toshihiro Kasuga

doi:10.1021/ci500752n

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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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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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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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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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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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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A Density Functional Theory Study of 2-Chlorothiophene Adsorption on Rh(111) Surface

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) ◽

10.3724/sp.j.1088.2010.90513 ◽

2010 ◽

Vol 31 (1) ◽

pp. 49-55

Author(s):

Zhanhong CHEN ◽

Kaining DING ◽

Xianglan XU ◽

Junqian LI

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Density Functional Theory Study on the Relationship between Polymerization Activity and Substituent Electronic Effect of Polyolefin Catalysts

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) ◽

10.3724/sp.j.1088.2010.00126 ◽

2010 ◽

Vol 31 (9) ◽

pp. 1127-1131

Author(s):

Huayi LI ◽

Liaoyun ZHANG ◽

Youliang HU

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Electronic Effect ◽

Density Functional Theory Study ◽

Functional Theory ◽

The Relationship

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Density Functional Theory Study of the Gas Phase and Surface Reaction Kinetics for the MOVPE Growth of GaAs1–yBiy

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b10399 ◽

2020 ◽

Vol 124 (9) ◽

pp. 1682-1697

Author(s):

Ryan C. Lucas ◽

Dane Morgan ◽

Thomas F. Kuech

Keyword(s):

Density Functional Theory ◽

Reaction Kinetics ◽

Gas Phase ◽

Density Functional ◽

Surface Reaction ◽

Density Functional Theory Study ◽

Functional Theory ◽

Movpe Growth ◽

Surface Reaction Kinetics

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Structural Stability of Ruthenium Nanoparticles: A Density Functional Theory Study

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.7b08672 ◽

2017 ◽

Vol 121 (49) ◽

pp. 27445-27452 ◽

Cited By ~ 21

Author(s):

Yusuke Nanba ◽

Takayoshi Ishimoto ◽

Michihisa Koyama

Keyword(s):

Density Functional Theory ◽

Structural Stability ◽

Density Functional ◽

Density Functional Theory Study ◽

Ruthenium Nanoparticles ◽

Functional Theory

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Density Functional Theory Study on Electronic and Magnetic Properties of Mn‐Doped (MgO)n (n=2–10) Clusters

Chinese Journal of Chemical Physics ◽

10.1063/1674-0068/26/01/35-42 ◽

2013 ◽

Vol 26 (1) ◽

pp. 35-42 ◽

Cited By ~ 10

Author(s):

Peng Wang ◽

Ming‐xia Yang ◽

Sheng‐li Zhang ◽

Shi‐ping Huang ◽

Hui‐ping Tian

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronic And Magnetic Properties ◽

Mn Doped

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