scholarly journals Lithium-Ion Storage Mechanism in Metal-N-C Systems: A First-Principles Study

ACS Omega ◽  
2022 ◽  
Author(s):  
Zhiping Lin ◽  
Yongqi Chen ◽  
Qi Zhang ◽  
Lingling Bai ◽  
Fugen Wu
Keyword(s):  
First Principles ◽  
Lithium Ion ◽  
Storage Mechanism ◽  
First Principles Study ◽  
Ion Storage

First-principles study on S and N doping graphene/SnS2 heterostructure for lithium-ion battery

2021 ◽  
Vol 769 ◽  
pp. 138391
Author(s):  
Congying Wang ◽  
Xirui Zhang ◽  
Yan Qian ◽  
Haiping Wu ◽  
Erjun Kan
Keyword(s):  
Lithium Ion Battery ◽  
First Principles ◽  
Lithium Ion ◽  
First Principles Study ◽  
N Doping

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

Electrochemical properties and lithium-ion storage mechanism of LiCuVO4 as an intercalation anode material for lithium-ion batteries

2015 ◽  
Vol 3 (2) ◽  
pp. 586-592 ◽  
Author(s):  
Malin Li ◽  
Xu Yang ◽  
Chunzhong Wang ◽  
Nan Chen ◽  
Fang Hu ◽  
...  
Keyword(s):  
Electrochemical Properties ◽  
Lithium Ion Batteries ◽  
Anode Material ◽  
Lithium Ion ◽  
Cu Nanoparticles ◽  
Storage Mechanism ◽  
Ion Storage

LiCuVO4, as an intercalation-type anode, shows spontaneous coating behavior with Cu nanoparticles on the surface of Li3VO4 after the 1st discharge.

scholarly journals First-Principles Study of the Impact of Grain Boundary Formation in the Cathode Material LiFePO4

2019 ◽  
Vol 4 (3) ◽  
pp. 80 ◽  
Author(s):  
Jan Kuriplach ◽  
Aki Pulkkinen ◽  
Bernardo Barbiellini
Keyword(s):  
Grain Boundary ◽  
Cathode Material ◽  
First Principles ◽  
Magnetic Moments ◽  
Lithium Ion ◽  
Coincident Site Lattice ◽  
Interface Energy ◽  
First Principles Study ◽  
Lifepo4 Cathode ◽  
The Impact

Motivated by the need to understand the role of internal interfaces in Li migration occurring in lithium-ion batteries, a first-principles study of a coincident site lattice grain boundary in LiFePO4 cathode material and in its delithiated counterpart FPO4 is performed. The structure of the investigated grain boundary is obtained, and the corresponding interface energy is calculated. Other properties, such as ionic charges, magnetic moments, excess free volume, and the lifetime of positrons trapped at the interfaces are determined and discussed. The results show that while the grain boundary in LiFePO4 has desired structural and bonding characteristics, the analogous boundary in FePO4 needs to be yet optimized to allow for an efficient Li diffusion study.

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