The first-principles study on the performance of the graphene/WS2 heterostructure as an anode material of Li-ion battery

2021 ◽  
Vol 855 ◽  
pp. 157432
Author(s):  
Mengzhi Zhang ◽  
Chunmei Tang ◽  
Wang Cheng ◽  
Ling Fu
Keyword(s):  
Anode Material ◽  
First Principles ◽  
Li Ion Battery ◽  
First Principles Study ◽  
Li Ion

First-Principles Study of EMIM-FAFSA Molecule Adsorption on a Li(100) Surface as a Model for Li-Ion Battery Electrodes

2012 ◽  
Vol 116 (15) ◽  
pp. 8493-8509 ◽  
Author(s):  
Hubert Valencia ◽  
Masanori Kohyama ◽  
Shingo Tanaka ◽  
Hajime Matsumoto
Keyword(s):  
First Principles ◽  
Li Ion Battery ◽  
First Principles Study ◽  
Molecule Adsorption ◽  
Li Ion

Li intercalation mechanisms in CaTi5O11, a bronze-B derived compound

2016 ◽  
Vol 18 (47) ◽  
pp. 32042-32049 ◽  
Author(s):  
Donghee Chang ◽  
Anton Van der Ven
Keyword(s):  
Electrochemical Properties ◽  
Anode Material ◽  
First Principles ◽  
Li Ion Batteries ◽  
First Principles Study ◽  
Li Ion

A first-principles study was performed to elucidate the electrochemical properties of CaTi5O11, a recently discovered compound that is a crystallographic variant of TiO2(B) and that shows promise as an anode material for Li-ion batteries.

scholarly journals First-principles analysis on role of spinel (111) phase boundaries in Li4+3xTi5O12 Li-ion battery anodes

2016 ◽  
Vol 18 (33) ◽  
pp. 23383-23388 ◽  
Author(s):  
Yoshinori Tanaka ◽  
Minoru Ikeda ◽  
Masato Sumita ◽  
Takahisa Ohno ◽  
Kazunori Takada
Keyword(s):  
Phase Separation ◽  
Anode Material ◽  
First Principles ◽  
Li Ion Battery ◽  
Phase Boundaries ◽  
Two Phase ◽  
Li Ion

The practical anode material Li4+3xTi5O12 is known to undergo a two-phase separation into Li7Ti5O12 and Li4Ti5O12 during charging/discharging.

Mono and bi-layer germanene as prospective anode material for Li-ion batteries: A first-principles study

2018 ◽  
Vol 16 ◽  
pp. e00314 ◽  
Author(s):  
Durgesh Kumar Sharma ◽  
Sudhir Kumar ◽  
A. Laref ◽  
Sushil Auluck
Keyword(s):  
Anode Material ◽  
First Principles ◽  
Li Ion Batteries ◽  
First Principles Study ◽  
Li Ion

scholarly journals MXenes/graphene heterostructures for Li battery applications: a first principles study

2018 ◽  
Vol 6 (5) ◽  
pp. 2337-2345 ◽  
Author(s):  
Yierpan Aierken ◽  
Cem Sevik ◽  
Oğuz Gülseren ◽  
François M. Peeters ◽  
Deniz Çakır
Keyword(s):  
First Principles ◽  
Li Ion Battery ◽  
First Principles Study ◽  
Li Battery ◽  
Li Ion ◽  
The Stability ◽  
Li Storage

Heterostructure made of MXenes and graphene enhances the Li storage and increases the stability of the system for its application in a promising Li-ion battery.

Characterising local environments in high energy density Li-ion battery cathodes: a combined NMR and first principles study of LiFexCo1−xPO4

2014 ◽  
Vol 2 (30) ◽  
pp. 11948-11957 ◽  
Author(s):  
Fiona C. Strobridge ◽  
Derek S. Middlemiss ◽  
Andrew J. Pell ◽  
Michal Leskes ◽  
Raphaële J. Clément ◽  
...  
Keyword(s):  
Energy Density ◽  
Dft Calculations ◽  
First Principles ◽  
Nmr Spectra ◽  
High Energy ◽  
High Energy Density ◽  
Li Ion Battery ◽  
First Principles Study ◽  
Local Environments ◽  
Li Ion

DFT calculations are used to assign and rationalise the local environments in the 31P NMR spectra of LiFexCo1−xPO4.

First-Principles Study of Novel Conversion Reactions for High-Capacity Li-Ion Battery Anodes in the Li–Mg–B–N–H System

2011 ◽  
Vol 115 (33) ◽  
pp. 16681-16687 ◽  
Author(s):  
Tim H. Mason ◽  
Xiangfeng Liu ◽  
J. Hong ◽  
J. Graetz ◽  
E. H. Majzoub
Keyword(s):  
First Principles ◽  
High Capacity ◽  
Li Ion Battery ◽  
First Principles Study ◽  
Li Ion

First-principles study on doping effect of Sn in BiF 3 as cathode materials for Li-ion battery

2016 ◽  
Vol 16 (1) ◽  
pp. 12-19 ◽  
Author(s):  
Zhenhua Yang ◽  
Shuncheng Tan ◽  
Yunqing Huang ◽  
Xianyou Wang ◽  
Yong Pei
Keyword(s):  
Cathode Materials ◽  
First Principles ◽  
Doping Effect ◽  
Li Ion Battery ◽  
First Principles Study ◽  
Li Ion
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