Understanding the Electrochemical Properties of Li-Rich Cathode Materials from First-Principles Calculations

2015 ◽  
Vol 119 (52) ◽  
pp. 28749-28756 ◽  
Author(s):  
Tingting Cao ◽  
Chunsheng Shi ◽  
Naiqin Zhao ◽  
Chunnian He ◽  
Jiajun Li ◽  
...  
Keyword(s):  
Electrochemical Properties ◽  
Cathode Materials ◽  
First Principles ◽  
First Principles Calculations

Understanding the electrochemical properties of A2MSiO4 (A = Li and Na; M = Fe, Mn, Co and Ni) and the Na doping effect on Li2MSiO4 from first-principles calculations

2016 ◽  
Vol 4 (44) ◽  
pp. 17455-17463 ◽  
Author(s):  
Yuhan Li ◽  
Weiwei Sun ◽  
Jing Liang ◽  
Hao Sun ◽  
Igor Di Marco ◽  
...  
Keyword(s):  
Electrochemical Performance ◽  
Electrochemical Properties ◽  
Efficient Method ◽  
Cathode Materials ◽  
First Principles ◽  
Doping Effect ◽  
First Principles Calculations ◽  
Na Doping

First-principles calculations suggest that Na doping is an efficient method for improving the electrochemical performance of silicate cathode materials.

Influence of doping on the electrochemical properties of anatase

2002 ◽  
Vol 756 ◽  
Author(s):  
Marina V. Koudriachova ◽  
Simon W. de Leeuw
Keyword(s):  
Phase Separation ◽  
Electrochemical Properties ◽  
Electron Density ◽  
First Principles ◽  
Open Circuit Voltage ◽  
Open Circuit ◽  
Lithium Intercalation ◽  
First Principles Calculations ◽  
Voltage Profile ◽  
Li Content

The effect of substitution on the intercalation properties of anatase-structured titania has been investigated in first principles calculations. Ti4+-ions were substituted by Zr4+, Al3+ and Sc3+ respectively and O2- -ions by N3-. For each compound the open circuit voltage profile (OCV) was calculated and compared to anatase. Lithium intercalation proceeds as in pure anatase through a phase separation into a Li-rich and a Li-poor phase in all cases examined here. The Li-content of the phases depends on the nature of the dopant and its concentration. Substitution by N3--ions does not lead to lower potentials, whereas doping with trivalent Sc3+- and Al3+- ions decreases the intercalation voltage. Substitution by tetravalent Zr4+-ions within the range of solubility does not significantly affect the OCV of anatase. A correlation is observed between the predicted equilibrium voltage and the participation of the Ti4+-ions in accommodating the donated electron density upon lithiation.

Identification of cathode materials for lithium batteries guided by first-principles calculations

Nature ◽  
10.1038/33647 ◽  
1998 ◽  
Vol 392 (6677) ◽  
pp. 694-696 ◽  
Author(s):  
G. Ceder ◽  
Y.-M. Chiang ◽  
D. R. Sadoway ◽  
M. K. Aydinol ◽  
Y.-I. Jang ◽  
...  
Keyword(s):  
Lithium Batteries ◽  
Cathode Materials ◽  
First Principles ◽  
First Principles Calculations

Fe–Si networks in Na2FeSiO4 cathode materials

2016 ◽  
Vol 18 (34) ◽  
pp. 23916-23922 ◽  
Author(s):  
P. Wu ◽  
S. Q. Wu ◽  
X. Lv ◽  
X. Zhao ◽  
Z. Ye ◽  
...  
Keyword(s):  
Genetic Algorithm ◽  
Crystal Structures ◽  
Cathode Materials ◽  
First Principles ◽  
Low Energy ◽  
Adaptive Genetic Algorithm ◽  
First Principles Calculations ◽  
Network Search ◽  
Algorithm Search

Using a combination of adaptive genetic algorithm search, motif-network search scheme and first-principles calculations, we have systematically studied the low-energy crystal structures of Na2FeSiO4.

scholarly journals Revealing the formation and electrochemical properties of bis(trifluoromethanesulfonyl)imide intercalated graphite with first-principles calculations

2018 ◽  
Vol 20 (20) ◽  
pp. 14124-14132 ◽  
Author(s):  
Chol-Jun Yu ◽  
Un-Song Ri ◽  
Gum-Chol Ri ◽  
Jin-Song Kim
Keyword(s):  
Electrochemical Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Activation Barriers ◽  
Intercalated Graphite ◽  
Formation Energies

The formation energies of TFSI–Cn GICs, electrode voltages, and activation barriers for TFSI migration are obtained with first-principles calculations.

Sign in / Sign up

Export Citation Format

Share Document