scholarly journals First-Principles Study of Spinel MgTiS2 as a Cathode Material

2018 ◽  
Vol 30 (7) ◽  
pp. 2436-2442 ◽  
Author(s):  
Sanjeev Krishna Kolli ◽  
Anton Van der Ven
Keyword(s):  
Cathode Material ◽  
First Principles ◽  
First Principles Study

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.

The potential application of black and blue phosphorene as cathode materials in rechargeable aluminum batteries: a first-principles study

2019 ◽  
Vol 21 (13) ◽  
pp. 7021-7028 ◽  
Author(s):  
Xiang Xiao ◽  
Mingyong Wang ◽  
Jiguo Tu ◽  
Shuqiang Jiao
Keyword(s):  
Cathode Material ◽  
Cathode Materials ◽  
First Principles ◽  
Industrial Application ◽  
Potential Application ◽  
Aluminum Ion ◽  
First Principles Study ◽  
Blue Phosphorene

Developing a suitable cathode material for rechargeable aluminum-ion batteries (AIBs) is currently recognized as a key challenge in pushing AIBs from lab-level to industrial application.

Experimental and first-principles study of a metal–organic framework with sulfur embedding cathode for enhanced performance lithium–sulfur battery

2018 ◽  
Vol 2 (8) ◽  
pp. 1828-1836 ◽  
Author(s):  
Yan Feng ◽  
Yuliang Zhang ◽  
Guixiang Du ◽  
Jingbo Zhang ◽  
Xiaohui Qu
Keyword(s):  
Cathode Material ◽  
First Principles ◽  
Metal Organic Framework ◽  
Cobalt Metal ◽  
Lithium Sulfur Battery ◽  
First Principles Study ◽  
Metal Organic ◽  
Sulfur Battery ◽  
Lithium Sulfur ◽  
Organic Framework

A cobalt metal–organic framework, CoMOF–S, as host cathode material to immobilize sulfur for Li–S batteries was prepared in this study.

First Principles Study on Na x Li 1− x FePO 4 As Cathode Material for Rechargeable Lithium Batteries

2006 ◽  
Vol 23 (1) ◽  
pp. 61-64 ◽  
Author(s):  
Ouyang Chu-Ying ◽  
Wang De-Yu ◽  
Shi Si-Qi ◽  
Wang Zhao-Xiang ◽  
Li Hong ◽  
...  
Keyword(s):  
Cathode Material ◽  
Lithium Batteries ◽  
First Principles ◽  
Rechargeable Lithium Batteries ◽  
First Principles Study

scholarly journals Fast Mg2+ diffusion in Mo3(PO4)3O for Mg batteries

2017 ◽  
Vol 53 (57) ◽  
pp. 7998-8001 ◽  
Author(s):  
Ziqin Rong ◽  
Penghao Xiao ◽  
Miao Liu ◽  
Wenxuan Huang ◽  
Daniel C. Hannah ◽  
...  
Keyword(s):  
Cathode Material ◽  
First Principles ◽  
First Principles Study

First-principles study of a new fast Mg2+ diffusion cathode material MgMo3(PO4)3O.

scholarly journals First-principles Study on Metal-doped LiNi0.5Mn1.5O4as a Cathode Material for Rechargeable Li-Ion Batteries

2013 ◽  
Vol 71 (07) ◽  
pp. 1029 ◽  
Author(s):  
Siqi Yang ◽  
Tianran Zhang ◽  
Zhanliang Tao ◽  
Jun Chen
Keyword(s):  
Cathode Material ◽  
First Principles ◽  
Li Ion Batteries ◽  
First Principles Study ◽  
Li Ion ◽  
Metal Doped
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