Ab initio Study of Metal Atoms on SWNT Surface

2001 ◽  
Vol 675 ◽  
Author(s):  
Shu Peng ◽  
Kyeongjae Cho
Keyword(s):  
Carbon Nanotube ◽  
Binding Energy ◽  
Ab Initio ◽  
Diffusion Barrier ◽  
First Principles ◽  
Ab Initio Study ◽  
Single Walled Carbon Nanotube ◽  
Metal Atoms ◽  
Pseudopotential Calculations ◽  
And Diffusion

ABSTRACTInteractions of metal atoms (Al, Ti) with semiconducting single walled carbon nanotube (SWNT) are investigated using first-principles pseudopotential calculations. Six different adsorption configurations for aluminum and titanium atoms are studied. Comparison of the energetics of these metal atoms on (8,0) SWNT surface shows significant differences in binding energy and diffusion barrier. These differences give an insight to explain why most of metal atoms (such as Al) form discrete particles on nanotube while continuous nanowires are obtained by using titanium in the experiment.

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.

Ab initio study of Pd-decorated single-walled carbon nanotube with C-vacancy as CO sensor

2013 ◽  
Vol 25 (1) ◽  
pp. 9-19 ◽  
Author(s):  
Mehdi Yoosefian ◽  
Zahra Barzgari ◽  
Javad Yoosefian
Keyword(s):  
Carbon Nanotube ◽  
Ab Initio ◽  
Ab Initio Study ◽  
Single Walled Carbon Nanotube ◽  
Single Walled Carbon ◽  
Co Sensor

Structural and energetic features of single-walled carbon nanotube junctions: a theoretical ab initio study

2004 ◽  
Vol 303 (3) ◽  
pp. 265-270 ◽  
Author(s):  
Carolina Garau ◽  
Antonio Frontera ◽  
David Quiñonero ◽  
Antoni Costa ◽  
Pablo Ballester ◽  
...  
Keyword(s):  
Carbon Nanotube ◽  
Ab Initio ◽  
Ab Initio Study ◽  
Single Walled Carbon Nanotube ◽  
Single Walled Carbon ◽  
Carbon Nanotube Junctions

Li Uptake in Carbon Nanotube Systems: A First Principles Investigation

2001 ◽  
Vol 706 ◽  
Author(s):  
Vincent Meunier ◽  
Jeremy Kephart ◽  
Christopher Roland ◽  
Jerry Bernholc
Keyword(s):  
Carbon Nanotube ◽  
Ab Initio ◽  
Ball Milling ◽  
First Principles ◽  
Topological Defects ◽  
Ion Bombardment ◽  
Ion Uptake ◽  
Li Ion ◽  
Pass Through ◽  
Non Equilibrium

AbstractCarbon nanotube systems can substantially increase their capacity for Li ion uptake, provided that the nanotube interiors become accessible to the ions. We examine theoretically, with ab initio simulations, the ability of Li ions to enter a nanotube interior. While our calculations show that it is quite unlikely for the ions to pass through pristine nanotubes, they are much more likely to enter via large-sized topological defects consisting of at least 9- or more membered rings. It is unlikely that such defects are formed spontaneously, but it may be possible to induce such topological defects by violent non-equilibrium means such as ball milling, chemical means and/or ion bombardment. Indeed, recent experiments on ball milled nanotube samples do report an important increase in the Li ion uptake.

scholarly journals First principles DFT study of interstitial hydrogen and oxygen atoms in the MAX phase Ti2AlN

RSC Advances ◽  
2017 ◽  
Vol 7 (60) ◽  
pp. 37852-37857 ◽  
Author(s):  
Francesco Colonna ◽  
Christian Elsässer
Keyword(s):  
Ab Initio ◽  
Corrosion Protection ◽  
First Principles ◽  
Dft Study ◽  
Max Phase ◽  
Oxygen Absorption ◽  
Protection Potential ◽  
And Diffusion ◽  
Interstitial Hydrogen ◽  
Oxygen Atoms

We model hydrogen and oxygen absorption and diffusion in Ti2AlN via ab initio simulations to assess its corrosion protection potential.

Carbon Nanotube Superarchitectures: An Ab Initio Study

2011 ◽  
Vol 115 (37) ◽  
pp. 18174-18185 ◽  
Author(s):  
Rulong Zhou ◽  
Rui Liu ◽  
Lei Li ◽  
Xiaojun Wu ◽  
Xiao Cheng Zeng
Keyword(s):  
Carbon Nanotube ◽  
Ab Initio ◽  
Ab Initio Study
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