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.

Metal-nonmetal oscillations in doped blue phosphorene: a first-principles study

2018 ◽  
Vol 5 (5) ◽  
pp. 055007 ◽  
Author(s):  
Hui Li ◽  
Liwei Zhang ◽  
Xiaolin Cai ◽  
Xiaohua Li ◽  
Baoji Wang ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Study ◽  
Blue Phosphorene

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.

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

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.

scholarly journals First-principles study of defects in blue phosphorene

2019 ◽  
Vol 7 (1) ◽  
pp. 015005 ◽  
Author(s):  
Chao Wang ◽  
Yizhou You ◽  
Jin-Ho Choi
Keyword(s):  
First Principles ◽  
First Principles Study ◽  
Blue Phosphorene
Sign in / Sign up

Export Citation Format

Share Document