scholarly journals Adsorption and diffusion of Ru adatoms on Ru(0001)-supported graphene: Large-scale first-principles calculations

2015 ◽  
Vol 143 (16) ◽  
pp. 164706 ◽  
Author(s):  
Yong Han ◽  
James W. Evans
Keyword(s):  
First Principles ◽  
Large Scale ◽  
First Principles Calculations ◽  
And Diffusion

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.

Comparative Studies on VS2 Bilayer and VS2/Graphene Heterostructure as the Anodes of Li Ion Battery

2021 ◽  
Vol 894 ◽  
pp. 61-66
Author(s):  
Rui Zhi Dong
Keyword(s):  
Binding Energy ◽  
Diffusion Barrier ◽  
First Principles ◽  
Electronic Devices ◽  
Lithium Ion ◽  
First Principles Calculations ◽  
Li Ion Batteries ◽  
Capacity Loss ◽  
Li Ion ◽  
And Diffusion

Due to the development of various mobile electronic devices, such as electric vehicles, rechargeable ion batteries are becoming more and more important. However, the current commercial lithium-ion batteries have obvious defects, including poor safety from Li dendrite and flammable electrolyte, quick capacity loss and low charging and discharging rate. It is very important to find a better two-dimensional material as the anode of the battery to recover the disadvantages. In this paper, first principles calculations are used to explore the performances of VS2 bilayer and VS2 / graphene heterostructure as the anodes of Li ion batteries. Based on the calculation of the valences, binding energy, intercalation voltage, charge transfer and diffusion barrier of Li, it is found that the latter can be used as a better anode material from the perspective of insertion voltage and binding energy. At the same time, the former one is better in terms of diffusion barrier. Our study provides a comprehensive understanding on VS2 based 2D anodes.

scholarly journals First-principles study of Ni adatom migration on graphene with vacancies

RSC Advances ◽  
2019 ◽  
Vol 9 (33) ◽  
pp. 18823-18834
Author(s):  
E. E. Hernández-Vázquez ◽  
F. Munoz ◽  
S. López-Moreno ◽  
J. L. Morán-López
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
P Adsorption ◽  
First Principles Study ◽  
And Diffusion

Adsorption and diffusion of Ni atom over graphene with a vacancy were studied using first-principles calculations.

Large-scale first-principles calculations of Fe-doped SrTiO3

2003 ◽  
Author(s):  
S. V. Piskunov ◽  
R. A. Evarestov ◽  
Eugene A. Kotomin ◽  
R. I. Eglitis ◽  
G. Borstel
Keyword(s):  
First Principles ◽  
Large Scale ◽  
First Principles Calculations

Enhanced Li adsorption and diffusion in silicon nanosheets based on first principles calculations

RSC Advances ◽  
2013 ◽  
Vol 3 (13) ◽  
pp. 4231 ◽  
Author(s):  
Vadym V. Kulish ◽  
Oleksandr I. Malyi ◽  
Man-Fai Ng ◽  
Ping Wu ◽  
Zhong Chen
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Li Adsorption ◽  
And Diffusion

Barrier to Migration of the Intrinsic Defects in Silicon in Different Charged System Using First-principles Calculations

2005 ◽  
Vol 864 ◽  
Author(s):  
Jinyu Zhang
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Diffusion Behavior ◽  
Generalized Gradient Approximation ◽  
Charged System ◽  
And Diffusion

AbstractUsing density functional theory (DFT) calculations within the generalized gradient approximation (GGA), we have investigated the structure, energies and diffusion behavior of Si defects including interstitial, vacancy, FFCD and divacancy in various charged states.

First-principles calculations of hydrogen solution and diffusion in tungsten: Temperature and defect-trapping effects

2015 ◽  
Vol 84 ◽  
pp. 426-435 ◽  
Author(s):  
Xiang-Shan Kong ◽  
Sheng Wang ◽  
Xuebang Wu ◽  
Yu-Wei You ◽  
C.S. Liu ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
And Diffusion ◽  
Trapping Effects

First principles calculations of the adsorption and diffusion of Y on the Si(001)-c(4×2) surface

2009 ◽  
Vol 603 (24) ◽  
pp. 3414-3419 ◽  
Author(s):  
Alfredo Ramírez ◽  
Gregorio H. Cocoletzi ◽  
G. Canto ◽  
Noboru Takeuchi
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
And Diffusion
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