scholarly journals First principles computational study on the stability of Li ion-vacancy two-dimensional ordered structures in intercalation compounds LixTiS2

2007 ◽  
Vol 56 (8) ◽  
pp. 4817
Author(s):  
Song Qing-Gong ◽  
Jiang En-Yong ◽  
Pei Hai-Lin ◽  
Kang Jian-Hai ◽  
Guo Ying
Keyword(s):  
First Principles ◽  
Computational Study ◽  
Intercalation Compounds ◽  
Two Dimensional ◽  
Ordered Structures ◽  
Li Ion ◽  
The Stability

scholarly journals First-principles investigation of a β-MnO2 and graphene composite as a promising cathode material for rechargeable Li-ion batteries

RSC Advances ◽  
2017 ◽  
Vol 7 (47) ◽  
pp. 29821-29826 ◽  
Author(s):  
Renhui Zhang ◽  
Juan Zhao ◽  
Lei Guo ◽  
Hangdao Qin ◽  
Wei Shi ◽  
...  
Keyword(s):  
Cathode Material ◽  
First Principles ◽  
Li Ion Batteries ◽  
Graphene Composite ◽  
Synergistic Mechanism ◽  
Li Ion ◽  
The Stability

In this investigation, we studied the effect of the synergistic mechanism on the stability and the electronic and Li diffusion performance of a β-MnO2 and graphene composite.

Two-dimensional single-layer PC6 as promising anode materials for Li-ion batteries: The first-principles calculations study

2020 ◽  
Vol 510 ◽  
pp. 145493 ◽  
Author(s):  
Jianning Zhang ◽  
Lianqiang Xu ◽  
Chen Yang ◽  
Xiuying Zhang ◽  
Ling Ma ◽  
...  
Keyword(s):  
First Principles ◽  
Anode Materials ◽  
Single Layer ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Li Ion Batteries ◽  
Li Ion

Novel Janus diamane C4FCl: a stable and moderate bandgap semiconductor with huge excitonic effect

2021 ◽  
Author(s):  
Huabing Shu
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Optoelectronic Properties ◽  
The Novel ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
The Stability ◽  
Excitonic Effect

Semiconducting two-dimensional Janus materials have drawn increasing attention for the novel optoelectronic properties. Here, employing first-principles calculations, we systematically explore the stability, electronic and optical properties of Janus diamane C4FCl....

Origin of the stability of two-dimensional perovskites: a first-principles study

2018 ◽  
Vol 6 (30) ◽  
pp. 14949-14955 ◽  
Author(s):  
Yi Yang ◽  
Fei Gao ◽  
Shiwu Gao ◽  
Su-Huai Wei
Keyword(s):  
First Principles ◽  
Two Dimensional ◽  
First Principles Study ◽  
The Stability ◽  
Formation Energies

The calculated formation energies indicate that CsBr(MAI)-terminated 2D perovskites are more stable than PbBr2(PbI2)-terminated 2D structures and an MAI-terminated monolayer could be even more stable than an MAPbI3 bulk.

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.

scholarly journals Transport properties of electron small polarons in a V2O5 cathode of Li-ion batteries: a computational study

RSC Advances ◽  
2019 ◽  
Vol 9 (34) ◽  
pp. 19483-19494 ◽  
Author(s):  
Panuwat Watthaisong ◽  
Sirichok Jungthawan ◽  
Pussana Hirunsit ◽  
Suwit Suthirakun
Keyword(s):  
Electron Transport ◽  
Transport Properties ◽  
First Principles ◽  
Computational Study ◽  
Li Ion Batteries ◽  
Li Ion ◽  
Small Polarons

Mechanisms and properties of the electron transport at the V2O5 cathode of Li-ion batteries were studied by means of first-principles computations.

scholarly journals Order and disorder in quaternary atomic laminates from first-principles calculations

2015 ◽  
Vol 17 (47) ◽  
pp. 31810-31821 ◽  
Author(s):  
Martin Dahlqvist ◽  
Johanna Rosen
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Ordered Structures ◽  
Order And Disorder ◽  
The Stability

The stability of chemically ordered and disordered quaternary atomic laminates with highly ordered structures are predicted to be stable at typical synthesis temperatures Tsynthesis for TiM2AlC2 (M = Cr, Mo, W) and Ti2M2AlC3 (M = Mo, W) when Tsynthesis < Tdisorder.

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