Confined Li ion migration in the silicon-graphene complex system: An ab initio investigation

2018 ◽  
Vol 436 ◽  
pp. 505-510 ◽  
Author(s):  
Guoqing Wang ◽  
Bo Xu ◽  
Jing Shi ◽  
Xueling Lei ◽  
Chuying Ouyang
Keyword(s):  
Complex System ◽  
Ab Initio ◽  
Ion Migration ◽  
Li Ion

Ab initio investigation of Jahn–Teller-distortion-tuned Li-ion migration in λ-MnO2

2017 ◽  
Vol 5 (20) ◽  
pp. 9618-9626 ◽  
Author(s):  
Fanghua Ning ◽  
Bo Xu ◽  
Jing Shi ◽  
Haibin Su ◽  
Musheng Wu ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ion Migration ◽  
Teller Distortion ◽  
Migration Barriers ◽  
Jahn Teller ◽  
Li Ion ◽  
The Relationship ◽  
Jahn Teller Distortion

The relationship between the Jahn–Teller distortions and the migration barriers is established in λ-MnO2.

Li Uptake in Carbon Nanotube Systems: A First Principles Investigation

2001 ◽  
Vol 706 ◽  
Author(s):  
Vincent Meunier ◽  
Jeremy Kephart ◽  
Christopher Roland ◽  
Jerry Bernholc
Keyword(s):  
Carbon Nanotube ◽  
Ab Initio ◽  
Ball Milling ◽  
First Principles ◽  
Topological Defects ◽  
Ion Bombardment ◽  
Ion Uptake ◽  
Li Ion ◽  
Pass Through ◽  
Non Equilibrium

AbstractCarbon nanotube systems can substantially increase their capacity for Li ion uptake, provided that the nanotube interiors become accessible to the ions. We examine theoretically, with ab initio simulations, the ability of Li ions to enter a nanotube interior. While our calculations show that it is quite unlikely for the ions to pass through pristine nanotubes, they are much more likely to enter via large-sized topological defects consisting of at least 9- or more membered rings. It is unlikely that such defects are formed spontaneously, but it may be possible to induce such topological defects by violent non-equilibrium means such as ball milling, chemical means and/or ion bombardment. Indeed, recent experiments on ball milled nanotube samples do report an important increase in the Li ion uptake.

From Ab Initio Calculations to Multiscale Design of Si/C Core–Shell Particles for Li-Ion Anodes

Nano Letters ◽  
2014 ◽  
Vol 14 (4) ◽  
pp. 2140-2149 ◽  
Author(s):  
Maria E. Stournara ◽  
Yue Qi ◽  
Vivek B. Shenoy
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Core Shell ◽  
Li Ion ◽  
Shell Particles

Phase stability of Li–Mn–O oxides as cathode materials for Li-ion batteries: insights from ab initio calculations

2014 ◽  
Vol 16 (23) ◽  
pp. 11233-11242 ◽  
Author(s):  
R. C. Longo ◽  
F. T. Kong ◽  
Santosh KC ◽  
M. S. Park ◽  
J. Yoon ◽  
...  
Keyword(s):  
Phase Diagram ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Phase Stability ◽  
Cathode Materials ◽  
Chemical Potential ◽  
Li Ion Batteries ◽  
Li Ion ◽  
O Phase

The Li–Mn–O phase diagram as a function of the chemical potential of Li and O and the pH.

Sign in / Sign up

Export Citation Format

Share Document