scholarly journals First-principles study of NaxTiO2 with trigonal bipyramid structures: an insight into sodium-ion battery anode applications

2019 ◽  
Vol 21 (16) ◽  
pp. 8408-8417 ◽  
Author(s):  
Song-Hyok Choe ◽  
Chol-Jun Yu ◽  
Kum-Chol Ri ◽  
Jing-Song Kim ◽  
Un-Gi Jong ◽  
...  
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
Sodium Ion ◽  
Trigonal Bipyramid ◽  
Sodium Ion Battery ◽  
First Principles Calculations ◽  
Crystalline Structures ◽  
Electrode Voltage ◽  
Insight Into ◽  
Battery Anode

Crystalline structures, energetics, electrode voltage, and electronic structures of NaxTiO2 with trigonal bipyramid structures were obtained with first-principles calculations.

A first-principles study of sodium adsorption and diffusion on phosphorene

2015 ◽  
Vol 17 (25) ◽  
pp. 16398-16404 ◽  
Author(s):  
Xiao Liu ◽  
Yanwei Wen ◽  
Zhengzheng Chen ◽  
Bin Shan ◽  
Rong Chen
Keyword(s):  
First Principles ◽  
Sodium Ion ◽  
Sodium Ion Battery ◽  
First Principles Study ◽  
And Diffusion ◽  
Battery Anode ◽  
Diffusion Properties

The structural, electronic, electrochemical as well as the diffusion properties of Na doped phosphorene have been investigated, which indicates that the phosphorene could be a promising sodium-ion battery anode based on a first-principles study.

Atomic insight into the structural transformation and anionic/cationic redox reactions of VS2 nanosheets in sodium-ion batteries

2018 ◽  
Vol 6 (33) ◽  
pp. 15985-15992 ◽  
Author(s):  
Dashuai Wang ◽  
Yingying Zhao ◽  
Ruqian Lian ◽  
Di Yang ◽  
Dong Zhang ◽  
...  
Keyword(s):  
First Principles ◽  
Redox Reactions ◽  
Experimental Testing ◽  
Sodium Ion ◽  
Transfer Reactions ◽  
Sodium Ion Batteries ◽  
First Principles Calculations ◽  
Diffusion Kinetics ◽  
Charge Transfer Reactions ◽  
Insight Into

The mechanisms for phase transitions, charge-transfer reactions, and ionic diffusion kinetics during Na+ insertion in VS2 nanosheets were systematically investigated via experimental testing and first principles calculations.

A promising anode material for sodium-ion battery with high capacity and high diffusion ability: graphyne and graphdiyne

RSC Advances ◽  
2016 ◽  
Vol 6 (30) ◽  
pp. 25594-25600 ◽  
Author(s):  
Zhenming Xu ◽  
Xiaojun Lv ◽  
Jie Li ◽  
Jiangan Chen ◽  
Qingsheng Liu
Keyword(s):  
Anode Material ◽  
First Principles ◽  
Storage Capacity ◽  
High Capacity ◽  
Hollow Structure ◽  
Sodium Ion ◽  
Sodium Ion Battery ◽  
First Principles Calculations ◽  
High Diffusion

First-principles calculations indicate that a novel atomic hollow structure of graphyne and graphdiyne made up of sp- and sp2-hybridized carbon atoms reinforces not only the Na storage capacity but also the Na diffusion.

Magnetism and electronic structures of bismuth (stannum) films at the CrI3 (CrBr3) interface

2021 ◽  
Vol 23 (7) ◽  
pp. 4255-4261
Author(s):  
Li Chen ◽  
Chuan Jiang ◽  
Maoyou Yang ◽  
Tao Hu ◽  
Yan Meng ◽  
...  
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculations

From first-principles calculations, the magnetism and electronic structures of bilayer bismuth (stannum) films at the monolayer CrI3 (CrBr3) interface are studied.

High‐Performance Sodium‐Ion Battery Anode via Rapid Microwave Carbonization of Natural Cellulose Nanofibers with Graphene Initiator

Small ◽  
2019 ◽  
Vol 15 (41) ◽  
pp. 1901724 ◽  
Author(s):  
Qianqian Shi ◽  
Dapeng Liu ◽  
Yan Wang ◽  
Yiwei Zhao ◽  
Xiaowei Yang ◽  
...  
Keyword(s):  
High Performance ◽  
Cellulose Nanofibers ◽  
Sodium Ion ◽  
Sodium Ion Battery ◽  
Natural Cellulose ◽  
Battery Anode
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