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.

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 bulk phase and surface structures of Na3TMPO4CO3 (TM = Fe, Mn, Co, Ni) from first principles calculations

2020 ◽  
Vol 22 (43) ◽  
pp. 25325-25334
Author(s):  
Yuhan Li ◽  
Shuwei Tang ◽  
Jingping Zhang ◽  
Koichi Yamashita ◽  
Lei Ni
Keyword(s):  
Electrochemical Performance ◽  
Electrochemical Properties ◽  
First Principles ◽  
Specific Area ◽  
Bulk Phase ◽  
Surface Structures ◽  
First Principle ◽  
First Principles Calculations ◽  
First Principle Calculations

First-principle calculations suggest that enlarging the specific area of surfaces (110), (101) and (12−1) can enhance the electrochemical performance of Na3MnPO4CO3.

Doped graphenes as anodes with large capacity for lithium-ion batteries

2016 ◽  
Vol 4 (35) ◽  
pp. 13407-13413 ◽  
Author(s):  
Liujiang Zhou ◽  
Z. F. Hou ◽  
Bo Gao ◽  
Thomas Frauenheim
Keyword(s):  
Lithium Ion Batteries ◽  
First Principles ◽  
Lithium Ion ◽  
Doping Effect ◽  
Chemical Doping ◽  
First Principles Calculations ◽  
Large Capacity ◽  
And Diffusion ◽  
Li Storage

To understand the chemical doping effect on the lithium (Li) storage of graphene, we have performed first-principles calculations to study the adsorption and diffusion of Li adatoms on boron (B)- and nitrogen (N)-doped graphenes, which include individual and paired B (and N) dopants in graphene.

Improving the electrochemical properties of LiNi0.5Co0.2Mn0.3O2 at 4.6 V cutoff potential by surface coating with Li2TiO3 for lithium-ion batteries

2015 ◽  
Vol 17 (47) ◽  
pp. 32033-32043 ◽  
Author(s):  
Jing Wang ◽  
Yangyang Yu ◽  
Bing Li ◽  
Tao Fu ◽  
Dongquan Xie ◽  
...  
Keyword(s):  
Electrochemical Performance ◽  
Electrochemical Properties ◽  
Lithium Ion Batteries ◽  
Cathode Materials ◽  
Surface Coating ◽  
Lithium Ion ◽  
Coprecipitation Method

The Li2TiO3-coated LiNi0.5Co0.2Mn0.3O2 (LTO@NCM) cathode materials are synthesized via an in situ coprecipitation method to improve the electrochemical performance of NCM.

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.

Insights into electrochemical performance of Li2FeSiO4 from first-principles calculations

2013 ◽  
Vol 111 ◽  
pp. 172-178 ◽  
Author(s):  
P. Zhang ◽  
Y. Zheng ◽  
S. Yu ◽  
S.Q. Wu ◽  
Y.H. Wen ◽  
...  
Keyword(s):  
Electrochemical Performance ◽  
First Principles ◽  
First Principles Calculations

Improving the electrochemical performance of the LiNi0.5Mn1.5O4spinel by polypyrrole coating as a cathode material for the lithium-ion battery

2015 ◽  
Vol 3 (1) ◽  
pp. 404-411 ◽  
Author(s):  
Xuan-Wen Gao ◽  
Yuan-Fu Deng ◽  
David Wexler ◽  
Guo-Hua Chen ◽  
Shu-Lei Chou ◽  
...  
Keyword(s):  
Elevated Temperature ◽  
Electrochemical Performance ◽  
Cathode Material ◽  
Electrochemical Properties ◽  
Lithium Ion Battery ◽  
Cathode Materials ◽  
Lithium Ion ◽  
Li Ion Batteries ◽  
Li Ion ◽  
Conductive Polypyrrole

Conductive polypyrrole (PPy)-coated LiNi0.5Mn1.5O4(LNMO) composites are applied as cathode materials in Li-ion batteries, and their electrochemical properties are explored at both room and elevated temperature.

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
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