Combining Neural Network with First-Principles Calculations for Computational Screening of Electrolyte Additives in Lithium-Ion Batteries

To understand the chemical doping effect on the lithium (Li) storage of graphene, we have performed first-principles calculations to study the adsorption and diffusion of Li adatoms on boron (B)- and nitrogen (N)-doped graphenes, which include individual and paired B (and N) dopants in graphene.

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First Principles Calculations on Lithium Diffusion near Surface and in Bulk of Fe-doped LiCoPO4

Physical Chemistry Chemical Physics ◽

10.1039/d1cp04517b ◽

2021 ◽

Author(s):

Kuan-Ching Wu ◽

Chieh-Ming Hsieh ◽

Bor Kae Chang

Keyword(s):

Cathode Material ◽

Lithium Ion Batteries ◽

High Voltage ◽

First Principles ◽

Energy Barrier ◽

Lithium Ion ◽

First Principles Calculations ◽

Near Surface ◽

Lithium Diffusion ◽

Olivine Phosphate

The olivine phosphate LiCoPO4 is a prospective cathode material in high voltage lithium ion batteries. During lithium diffusion, the ions must overcome diffusion energy barrier near the surface and in...

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First Principles Calculations of Mössbauer Spectra of Intermetallic Anodes for Lithium-Ion Batteries

ICAME 2003 ◽

10.1007/978-1-4020-2852-6_50 ◽

2004 ◽

pp. 327-333

Author(s):

P. E. Lippens ◽

J.-C. Jumas ◽

J. Olivier-Fourcade

Keyword(s):

Lithium Ion Batteries ◽

First Principles ◽

Mössbauer Spectra ◽

Lithium Ion ◽

First Principles Calculations ◽

Mossbauer Spectra

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Two-dimensional phosphorus carbide as a promising anode material for lithium-ion batteries

Journal of Materials Chemistry A ◽

10.1039/c8ta02995d ◽

2018 ◽

Vol 6 (25) ◽

pp. 12029-12037 ◽

Cited By ~ 22

Author(s):

Wei Zhang ◽

Jiuren Yin ◽

Ping Zhang ◽

Xianqiong Tang ◽

Yanhuai Ding

Keyword(s):

Lithium Ion Batteries ◽

Anode Material ◽

First Principles ◽

Lithium Ion ◽

Two Dimensional ◽

First Principles Calculations

Monolayer two-dimensional phosphorus carbide (γ-PC) has been intensively studied as a promising anode material for lithium-ion batteries with first-principles calculations.

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Titanium‐Substituted Tavorite LiFeSO 4 F as Cathode Material for Lithium Ion Batteries: First‐Principles Calculations and Experimental Study

ChemPlusChem ◽

10.1002/cplu.202000301 ◽

2020 ◽

Vol 85 (5) ◽

pp. 900-905 ◽

Cited By ~ 1

Author(s):

Zhendong Guo ◽

Dashuai Wang ◽

Lijie Zhang ◽

Qiang Fu ◽

Yingjin Wei

Keyword(s):

Experimental Study ◽

Cathode Material ◽

Lithium Ion Batteries ◽

First Principles ◽

Lithium Ion ◽

First Principles Calculations

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First-Principles Calculations of Ti2N and Ti2NT2 (T = O, F, OH) Monolayers as Potential Anode Materials for Lithium-Ion Batteries and Beyond

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.7b03057 ◽

2017 ◽

Vol 121 (24) ◽

pp. 13025-13034 ◽

Cited By ~ 62

Author(s):

Dashuai Wang ◽

Yu Gao ◽

Yanhui Liu ◽

Di Jin ◽

Yury Gogotsi ◽

...

Keyword(s):

Lithium Ion Batteries ◽

First Principles ◽

Anode Materials ◽

Lithium Ion ◽

First Principles Calculations

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First-principles calculations of an asymmetric MoO2/graphene nanocomposite as the anode material for lithium-ion batteries

RSC Advances ◽

10.1039/d0ra07690b ◽

2020 ◽

Vol 10 (71) ◽

pp. 43312-43318

Author(s):

Qiuyu Zhang ◽

Dongyang Zhu ◽

Xiaowei Li ◽

Yihe Zhang

Keyword(s):

Lithium Ion Batteries ◽

Anode Material ◽

First Principles ◽

Lithium Ion ◽

First Principles Calculations ◽

Graphene Nanocomposite ◽

And Diffusion ◽

Diffusion Properties

The structure of a nanocomposite constructed from MoO2 and graphene and its Li atom adsorption and diffusion properties.

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DFT investigation of capacious, ultrafast and highly conductive hexagonal Cr2C and V2C monolayers as anode materials for high-performance lithium-ion batteries

Physical Chemistry Chemical Physics ◽

10.1039/c7cp00064b ◽

2017 ◽

Vol 19 (11) ◽

pp. 7807-7819 ◽

Cited By ~ 31

Author(s):

Zhenming Xu ◽

Xiaojun Lv ◽

Jiangan Chen ◽

Liangxing Jiang ◽

Yanqing Lai ◽

...

Keyword(s):

Lithium Ion Batteries ◽

First Principles ◽

Anode Materials ◽

High Performance ◽

Lithium Ion ◽

First Principles Calculations

To assess the potential of hexagonal Cr2C and V2C monolayers as anode materials in lithium-ion batteries, first-principles calculations and AIMD simulations were carried out.

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