First‐principle calculation of distorted T‐carbon as a promising anode for Li‐ion batteries with enhanced capacity, reversibility, and ion migration properties

Jianrui Feng; Chao Yang; Lijie Zhang; Feili Lai; Lei Du; Xiaohua Yang

doi:10.1002/cey2.54

First‐principle calculation of distorted T‐carbon as a promising anode for Li‐ion batteries with enhanced capacity, reversibility, and ion migration properties

Carbon Energy ◽

10.1002/cey2.54 ◽

2020 ◽

Vol 2 (4) ◽

pp. 614-623

Author(s):

Jianrui Feng ◽

Chao Yang ◽

Lijie Zhang ◽

Feili Lai ◽

Lei Du ◽

...

Keyword(s):

First Principle ◽

Li Ion Batteries ◽

Ion Migration ◽

Principle Calculation ◽

First Principle Calculation ◽

Li Ion

Download Full-text

Diffusion Mechanisms in the Solid Electrolyte Interphase in Li-Ion Batteries from First Principle Calculation

ECS Meeting Abstracts ◽

10.1149/ma2014-01/3/335 ◽

2014 ◽

Keyword(s):

Solid Electrolyte ◽

Solid Electrolyte Interphase ◽

First Principle ◽

Li Ion Batteries ◽

Principle Calculation ◽

First Principle Calculation ◽

Li Ion ◽

Diffusion Mechanisms

Download Full-text

Multiscale Analysis of Lithiation of Si Anode of Li-Ion Batteries: First Principle Calculation and Finite Element Analysis

ECS Meeting Abstracts ◽

10.1149/ma2014-04/4/648 ◽

2014 ◽

Keyword(s):

Finite Element Analysis ◽

Finite Element ◽

Multiscale Analysis ◽

First Principle ◽

Li Ion Batteries ◽

Element Analysis ◽

Principle Calculation ◽

First Principle Calculation ◽

Li Ion ◽

Si Anode

Download Full-text

The Li ion transport behavior in the defect graphene composite Li3N SEI: a first-principle calculation

Materials Today Chemistry ◽

10.1016/j.mtchem.2021.100510 ◽

2021 ◽

Vol 21 ◽

pp. 100510

Author(s):

Y. Ren ◽

S. Yang ◽

X. Ma ◽

Z. Qi ◽

C. Zhang ◽

...

Keyword(s):

Ion Transport ◽

First Principle ◽

Principle Calculation ◽

First Principle Calculation ◽

Graphene Composite ◽

Transport Behavior ◽

Li Ion

Download Full-text

First-Principle Calculation-Assisted Structural Study on the Nanoscale Phase Transition of Si for Li-Ion Secondary Batteries

Inorganic Chemistry ◽

10.1021/ic901674s ◽

2009 ◽

Vol 48 (24) ◽

pp. 11631-11635 ◽

Cited By ~ 23

Author(s):

Yong-Mook Kang ◽

Seung-Bum Suh ◽

Yang-Soo Kim

Keyword(s):

Phase Transition ◽

Structural Study ◽

First Principle ◽

Principle Calculation ◽

First Principle Calculation ◽

Li Ion

Download Full-text

First principle calculation of lithiation/delithiation voltage in Li-ion battery materials

Chinese Science Bulletin ◽

10.1007/s11434-011-4705-7 ◽

2011 ◽

Vol 56 (30) ◽

Cited By ~ 15

Author(s):

XiaoHui Zhu ◽

Ning Chen ◽

Fang Lian ◽

YaPing Song ◽

Yang Li

Keyword(s):

First Principle ◽

Li Ion Battery ◽

Principle Calculation ◽

First Principle Calculation ◽

Battery Materials ◽

Li Ion

Download Full-text

The energetic characteristics of surface atoms in Cu clusters: Size and site consideration by first-principle calculation

Vacuum ◽

10.1016/j.vacuum.2020.109971 ◽

2021 ◽

Vol 184 ◽

pp. 109971

Author(s):

S. Zhang ◽

H. Li

Keyword(s):

First Principle ◽

Principle Calculation ◽

First Principle Calculation

Download Full-text

Crystal Field and First Principle Calculation of Optical and Electronic Properties of ZnCr[sub 2]O[sub 4] Spinel

10.1063/1.3647068 ◽

2011 ◽

Author(s):

N. M. Avram ◽

M. G. Brik ◽

C. N. Avram ◽

A. S. Gruia ◽

Madalin Bunoiu ◽

...

Keyword(s):

Electronic Properties ◽

Crystal Field ◽

First Principle ◽

Principle Calculation ◽

First Principle Calculation ◽

Optical And Electronic Properties

Download Full-text

Determination of hole mobility in polyethylene: First principle calculation based on Marcus theory

2015 IEEE Conference on Electrical Insulation and Dielectric Phenomena (CEIDP) ◽

10.1109/ceidp.2015.7352018 ◽

2015 ◽

Cited By ~ 8

Author(s):

Masahiro Sato ◽

Akiko Kumada ◽

Kunihiko Hidaka ◽

Toshiyuki Hirano ◽

Fumitoshi Sato

Keyword(s):

Hole Mobility ◽

Marcus Theory ◽

First Principle ◽

Principle Calculation ◽

First Principle Calculation

Download Full-text

A combined study of thermodynamic and first-principle calculation for single bond energy of Cu clusters

Journal of Applied Physics ◽

10.1063/1.5083666 ◽

2019 ◽

Vol 125 (9) ◽

pp. 094302

Author(s):

H. Li ◽

H. N. Du ◽

X. W. He ◽

Y. Y. Shen ◽

H. X. Zhang ◽

...

Keyword(s):

Bond Energy ◽

First Principle ◽

Single Bond ◽

Principle Calculation ◽

First Principle Calculation

Download Full-text

First principle calculation of oxygen adsorption on a (1 0 0) silicon surface — First stages of the thermal oxidation

Computational Materials Science ◽

10.1016/s0927-0256(97)00171-7 ◽

1998 ◽

Vol 10 (1-4) ◽

pp. 94-98 ◽

Cited By ~ 5

Author(s):

A. Estève ◽

M.Djafari Rouhani ◽

D. Estève

Keyword(s):

Thermal Oxidation ◽

Silicon Surface ◽

Oxygen Adsorption ◽

First Principle ◽

Principle Calculation ◽

First Principle Calculation

Download Full-text