Li states on a C–H vacancy in graphane: a first-principles study

The Li ion enhances the VCH induced magnetism. The −1 charge doping shifts the Fermi level to the CBM further increasing magnetism. The +1 charge doping shifts the Fermi level to the VBM reducing magnetism.

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Unexpectedly high energy density of a Li-Ion battery by oxygen redox in LiNiO2 cathode: First-principles study

Electrochimica Acta ◽

10.1016/j.electacta.2018.10.113 ◽

2019 ◽

Vol 294 ◽

pp. 166-172 ◽

Cited By ~ 13

Author(s):

Daehyeon Choi ◽

Joonhee Kang ◽

Byungchan Han

Keyword(s):

Energy Density ◽

First Principles ◽

High Energy ◽

High Energy Density ◽

Li Ion Battery ◽

First Principles Study ◽

Li Ion

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A First-Principles Study on the Structure and Electronic Structure of Ti-Doped Spinel LiMn2O4 for Li-Ion Batteries

Journal of Electronic Materials ◽

10.1007/s11664-021-09293-w ◽

2021 ◽

Author(s):

Yaoyao Ma ◽

Lu lv ◽

Yuwen Dai ◽

Qinghua Zhou ◽

Jinming Cheng ◽

...

Keyword(s):

Electronic Structure ◽

First Principles ◽

Li Ion Batteries ◽

Spinel Limn2o4 ◽

First Principles Study ◽

Li Ion

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Interfacial properties and Li-ion dynamics between Li3OCl solid electrolyte and Li metal anode for all solid state Li metal batteries from first principles study

Electrochimica Acta ◽

10.1016/j.electacta.2020.135622 ◽

2020 ◽

Vol 334 ◽

pp. 135622

Author(s):

M.S. Wu ◽

B. Xu ◽

W.W. Luo ◽

B.Z. Sun ◽

C.Y. Ouyang

Keyword(s):

Solid State ◽

Solid Electrolyte ◽

First Principles ◽

Interfacial Properties ◽

Ion Dynamics ◽

Metal Anode ◽

First Principles Study ◽

Li Ion ◽

Li Metal Anode

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

The Journal of Physical Chemistry C ◽

10.1021/jp2109797 ◽

2012 ◽

Vol 116 (15) ◽

pp. 8493-8509 ◽

Cited By ~ 22

Author(s):

Hubert Valencia ◽

Masanori Kohyama ◽

Shingo Tanaka ◽

Hajime Matsumoto

Keyword(s):

First Principles ◽

Li Ion Battery ◽

First Principles Study ◽

Molecule Adsorption ◽

Li Ion

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

Physical Chemistry Chemical Physics ◽

10.1039/c6cp05905h ◽

2016 ◽

Vol 18 (47) ◽

pp. 32042-32049 ◽

Cited By ~ 3

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.

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First-Principles Study of Li-Ion Diffusion Mechanism in Highly Concentrated Li-Salt Electrolye

ECS Meeting Abstracts ◽

10.1149/ma2015-02/2/183 ◽

2015 ◽

Keyword(s):

First Principles ◽

Diffusion Mechanism ◽

Ion Diffusion ◽

First Principles Study ◽

Li Ion

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First Principles Study of Hybrid Li-Ion/Li-O2 Battery Materials

ECS Meeting Abstracts ◽

10.1149/ma2015-01/2/373 ◽

2015 ◽

Keyword(s):

First Principles ◽

Battery Materials ◽

First Principles Study ◽

Li Ion

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First-principles study of MoSSe_graphene heterostructures as anode for Li-ion batteries

Chemical Physics ◽

10.1016/j.chemphys.2019.110583 ◽

2020 ◽

Vol 529 ◽

pp. 110583 ◽

Cited By ~ 3

Author(s):

Sheng-Hua Zhou ◽

Jing Zhang ◽

Zhen-Zhen Ren ◽

Jia-Fang Gu ◽

Yu-Rong Ren ◽

...

Keyword(s):

First Principles ◽

Li Ion Batteries ◽

First Principles Study ◽

Li Ion

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Carbon nanobuds based on carbon nanotube caps: a first-principles study

Nanoscale ◽

10.1039/c5nr07188g ◽

2016 ◽

Vol 8 (4) ◽

pp. 2343-2349 ◽

Cited By ~ 8

Author(s):

Ji Il Choi ◽

Hyo Seok Kim ◽

Han Seul Kim ◽

Ga In Lee ◽

Jeung Ku Kang ◽

...

Keyword(s):

Carbon Nanotube ◽

Fermi Level ◽

First Principles ◽

First Principles Study

The formation of fullerene carbon nanobuds (CNBs) on carbon nanotube (CNT) caps is energetically more favorable than that on CNT sidewalls. Generally, CNBs based on CNT ends can induce resonant transmissions near the Fermi level.

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