The effect of protons on the Mg2+ migration in an α-V2O5 cathode for magnesium batteries: a first-principles investigation

2019 ◽  
Vol 21 (14) ◽  
pp. 7406-7411 ◽  
Author(s):  
Dixing Ni ◽  
Jing Shi ◽  
Wan Xiong ◽  
Shuying Zhong ◽  
Bo Xu ◽  
...  
Keyword(s):  
First Principles ◽  
Energy Barrier ◽  
First Principles Calculations ◽  
Ion Diffusion ◽  
Magnesium Batteries

Via first-principles calculations, we showed that the Mg-ion diffusion energy barrier in α-V2O5 can be substantially decreased through hydrogenation.

First Principles Calculations on Lithium Diffusion near Surface and in Bulk of Fe-doped LiCoPO4

2021 ◽  
Author(s):  
Kuan-Ching Wu ◽  
Chieh-Ming Hsieh ◽  
Bor Kae Chang
Keyword(s):  
Cathode Material ◽  
Lithium Ion Batteries ◽  
High Voltage ◽  
First Principles ◽  
Energy Barrier ◽  
Lithium Ion ◽  
First Principles Calculations ◽  
Near Surface ◽  
Lithium Diffusion ◽  
Olivine Phosphate

The olivine phosphate LiCoPO4 is a prospective cathode material in high voltage lithium ion batteries. During lithium diffusion, the ions must overcome diffusion energy barrier near the surface and in...

Tritium diffusion in a Li2TiO3 crystal terminated with the (001) surface from first-principles calculations

2020 ◽  
Vol 22 (46) ◽  
pp. 27206-27213
Author(s):  
Jin-Yang Su ◽  
Wen Yang ◽  
Jia-Hong Zhu ◽  
Wei-Hua Wang ◽  
Kun Li ◽  
...  
Keyword(s):  
First Principles ◽  
Energy Barrier ◽  
First Principles Calculations ◽  
Tritium Atom

The tritium atom would overcome an energy barrier of about 1.56 eV to hop from the inside of the Li2TiO3 crystal to the (001) surface and diffuse preferentially along the [100] direction on the surface.

scholarly journals First-principles calculations of the energy barrier to dislocation motion in Si and GaAs

1995 ◽  
Vol 51 (19) ◽  
pp. 13138-13145 ◽  
Author(s):  
S. Öberg ◽  
P. K. Sitch ◽  
R. Jones ◽  
M. I. Heggie
Keyword(s):  
First Principles ◽  
Energy Barrier ◽  
Dislocation Motion ◽  
First Principles Calculations

Tavorite-FeSO4F as a potential cathode material for Mg ion batteries: a first principles calculation

2014 ◽  
Vol 16 (42) ◽  
pp. 22974-22978 ◽  
Author(s):  
Jiandong Wu ◽  
Guohua Gao ◽  
Guangming Wu ◽  
Bo Liu ◽  
Huiyu Yang ◽  
...  
Keyword(s):  
Cathode Material ◽  
First Principles ◽  
First Principles Calculation ◽  
First Principles Calculations ◽  
Ion Diffusion ◽  
Diffusion Properties

The electrochemical and Mg ion diffusion properties of tavorite-Mg0.5FeSO4F were studied by using first principles calculations.

Electronic structure and sodium-ion diffusion in glaserite-type A3−Na1+(MoO4)2 (A = Cs, K) studied with first-principles calculations

2020 ◽  
Vol 357 ◽  
pp. 115484
Author(s):  
A.V. Serdtsev ◽  
D.V. Suetin ◽  
S.F. Solodovnikov ◽  
O.A. Gulyaeva ◽  
N.I. Medvedeva
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Sodium Ion ◽  
First Principles Calculations ◽  
Ion Diffusion

Adsorption and diffusion of Li/Na atom on blue phosphorene with defects by first-principles calculations

2021 ◽  
Author(s):  
Ji Zhang ◽  
Daojun Liu
Keyword(s):  
First Principles ◽  
Lithium Ion ◽  
Binding Energies ◽  
First Principles Calculations ◽  
Ion Diffusion ◽  
Surface Areas ◽  
Na Ions ◽  
Diffusion Paths ◽  
And Diffusion ◽  
Blue Phosphorene

Two-dimensional materials such as blue phosphorene (BlueP) as a substitute for conventional anode materials in lithium-ion batteries (LIBs) and sodium-ion batteries (SIBs) have garnered significant attention recently because of their large surface areas, ultrafast intrinsic carrier mobilities, and shorter ion diffusion paths. In this study, the adsorption and diffusion properties of Li and Na ions on BlueP with defects are investigated through first-principles calculations. The calculations show that the binding energy increased from -0.64 to -1.50 eV for Li and from -0.72 to -1.61 eV for Na because of defects. Moreover, the defects resulted in middle bands in the density of states of BlueP, indicating enhanced electron localization. This may contribute to an increase in binding energies. However, it is discovered that Li and Na ion diffusion on the surface of BlueP with defects involves a larger migration energy barrier than Li and Na on pristine BlueP, which is disadvantageous to BlueP as a battery anode.

Oxide-ion diffusion in brownmillerite-type Ca2AlMnO5+δ from first-principles calculations

2021 ◽  
Author(s):  
Ushio Matsumoto ◽  
Akihide Kuwabara ◽  
Craig Andrew James Fisher ◽  
Hiroki Moriwake ◽  
Isao Tanaka
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Ion Diffusion ◽  
Ion Migration ◽  
Oxide Ion

Oxide-ion diffusion pathways in brownmillerite oxides Ca2AlMnO5 and Ca2AlMnO5.5 are systematically investigated using first-principles calculations. These structures reversibly transform into each other by oxidation and reduction. We examine oxide-ion migration...

First-principles study of anion diffusion in lead-free halide double perovskites

2018 ◽  
Vol 20 (37) ◽  
pp. 24339-24344 ◽  
Author(s):  
Chunfeng Lan ◽  
Shuai Zhao ◽  
Jingting Luo ◽  
Ping Fan
Keyword(s):  
First Principles ◽  
Lead Free ◽  
Double Perovskites ◽  
First Principles Calculations ◽  
Ion Diffusion ◽  
First Principles Study ◽  
Anion Diffusion

In this work, halide ion diffusion in lead-free halide double perovskites Cs2AgBiX6 (X = Cl, Br), Cs2AgSbCl6 and Cs2AgInCl6 was investigated by first-principles calculations.

scholarly journals Surface localized magnetism in transition metal doped alumina

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Erik C. Nykwest ◽  
Dennis Trujillo ◽  
S. Pamir Alpay
Keyword(s):  
Transition Metals ◽  
Data Storage ◽  
First Principles ◽  
Energy Barrier ◽  
Magnetic Moments ◽  
First Principles Calculations ◽  
Structural Ceramic ◽  
Surface Functionality ◽  
Metal Doped ◽  
Novel Applications

AbstractAlumina is a structural ceramic that finds many uses in a broad range of applications. It is widely employed in the aerospace and biomedical sectors due to its stability at high temperatures and in harsh chemical environments. Here, we show that magnetism can be induced at alumina surfaces by doping with 3d transition metals. We analyze the electronic structure, spin magnetic moments, and spin density of $$\alpha $$ α -Al$$_{2}$$ 2 O$$_{3}$$ 3 as a function of both dopant species (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu) and depth using first principles calculations. Our results show that all dopants, with the exception of Sc, produce magnetic moments that are concentrated to the surface of alumina with varying degrees of delocalization. It is seen that all of the dopants are at least meta-stable on the surface and must overcome an energy barrier of 0.19–1.14 eV in order to diffuse from the surface into the bulk. As a result of judiciously doping with select 3d transition metals the surface of alumina can be made magnetic. This could lead to novel applications in data storage, catalysis, and biomedical engineering through an added surface functionality.

Sign in / Sign up

Export Citation Format

Share Document