scholarly journals Identifying Hidden Li‐Si‐O Phases for Lithium‐Ion Batteries via First‐Principles Thermodynamic Calculations

2021 ◽  
Author(s):  
Jiale Qu ◽  
Chao Ning ◽  
Xiang Feng ◽  
Bonan Yao ◽  
Bo Liu ◽  
...  
Keyword(s):  
Lithium Ion Batteries ◽  
First Principles ◽  
Lithium Ion ◽  
Thermodynamic Calculations

A review on first principles based studies for improvement of cathode material of lithium ion batteries

2018 ◽  
Vol 27 (1) ◽  
pp. 219-237 ◽  
Author(s):  
Arslan Ullah ◽  
Abdul Majid ◽  
Naema Rani
Keyword(s):  
Cathode Material ◽  
Lithium Ion Batteries ◽  
First Principles ◽  
Lithium Ion

Doped graphenes as anodes with large capacity for lithium-ion batteries

2016 ◽  
Vol 4 (35) ◽  
pp. 13407-13413 ◽  
Author(s):  
Liujiang Zhou ◽  
Z. F. Hou ◽  
Bo Gao ◽  
Thomas Frauenheim
Keyword(s):  
Lithium Ion Batteries ◽  
First Principles ◽  
Lithium Ion ◽  
Doping Effect ◽  
Chemical Doping ◽  
First Principles Calculations ◽  
Large Capacity ◽  
And Diffusion ◽  
Li Storage

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.

Two-Dimensional Boron-Rich Monolayer BxN as High Capacity for Lithium-Ion Batteries: A First-Principles Study

2021 ◽  
Author(s):  
Xingyi Zhou ◽  
Xianfei Chen ◽  
Chaozhu Shu ◽  
Yi Huang ◽  
Beibei Xiao ◽  
...  
Keyword(s):  
Lithium Ion Batteries ◽  
First Principles ◽  
High Capacity ◽  
Lithium Ion ◽  
Two Dimensional ◽  
First Principles Study

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

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...

First-principles study on h-BSi3 sheet as a promising high-performance anode for sodium-ion batteries

2021 ◽  
Author(s):  
Sankha Ghosh
Keyword(s):  
Lithium Ion Batteries ◽  
First Principles ◽  
High Performance ◽  
Lithium Ion ◽  
Sodium Ion ◽  
Earth’S Crust ◽  
Sodium Ion Batteries ◽  
First Principles Study ◽  
Earth's Crust

Seeking cheap, efficient and sustainable alternatives to lithium-ion batteries (LIBs), sodium-ion batteries (SIBs) has emerged as a realm of research, due to the abundance of Na in the earth's crust.

First principles study of P-doped borophene as anode materials for lithium ion batteries

2018 ◽  
Vol 427 ◽  
pp. 198-205 ◽  
Author(s):  
Hui Chen ◽  
Wei Zhang ◽  
Xian-Qiong Tang ◽  
Yan-Huai Ding ◽  
Jiu-Ren Yin ◽  
...  
Keyword(s):  
Lithium Ion Batteries ◽  
First Principles ◽  
Anode Materials ◽  
Lithium Ion ◽  
First Principles Study

First-principles studies on doped graphene as anode materials in lithium-ion batteries

2011 ◽  
Vol 130 (2-3) ◽  
pp. 209-213 ◽  
Author(s):  
D. H. Wu ◽  
Y. F. Li ◽  
Z. Zhou
Keyword(s):  
Lithium Ion Batteries ◽  
First Principles ◽  
Anode Materials ◽  
Lithium Ion ◽  
Doped Graphene

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

2019 ◽  
pp. 125-144
Author(s):  
Chia-Jung Lee ◽  
Ngoc Thanh Thuy Tran ◽  
Chih-Ao Liao ◽  
Ming-Hsiu Wu ◽  
Wen-Dung Hsu
Keyword(s):  
Neural Network ◽  
Lithium Ion Batteries ◽  
First Principles ◽  
Lithium Ion ◽  
First Principles Calculations ◽  
Electrolyte Additives ◽  
Computational Screening
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