scholarly journals An Analytical Model for Adsorption and Diffusion of Atoms/Ions on Graphene Surface

2015 ◽  
Vol 2015 ◽  
pp. 1-10 ◽  
Author(s):  
Yan-Zi Yu ◽  
Jian-Gang Guo ◽  
Yi-Lan Kang
Keyword(s):  
Interaction Energy ◽  
Minimum Energy ◽  
Gold Atom ◽  
Lithium Ion ◽  
Continuous Model ◽  
Atomic Scale ◽  
Monolayer Graphene ◽  
Graphene Surface ◽  
Adsorption Sites ◽  
And Diffusion

Theoretical investigations are made on adsorption and diffusion of atoms/ions on graphene surface based on an analytical continuous model. An atom/ion interacts with every carbon atom of graphene through a pairwise potential which can be approximated by the Lennard-Jones (L-J) potential. Using the Fourier expansion of the interaction potential, the total interaction energy between the adsorption atom/ion and a monolayer graphene is derived. The energy-distance relationships in the normal and lateral directions for varied atoms/ions, including gold atom (Au), platinum atom (Pt), manganese ion (Mn2+), sodium ion (Na1+), and lithium-ion (Li1+), on monolayer graphene surface are analyzed. The equilibrium position and binding energy of the atoms/ions at three particular adsorption sites (hollow, bridge, and top) are calculated, and the adsorption stability is discussed. The results show that H-site is the most stable adsorption site, which is in agreement with the results of other literatures. What is more, the periodic interaction energy and interaction forces of lithium-ion diffusing along specific paths on graphene surface are also obtained and analyzed. The minimum energy barrier for diffusion is calculated. The possible applications of present study include drug delivery system (DDS), atomic scale friction, rechargeable lithium-ion graphene battery, and energy storage in carbon materials.

scholarly journals Synthesis, Structure and Diffusion Pathways of Fast Lithium-Ion Conductors in the Polymorphs α- and β-Li8SnP4

2021 ◽  
Author(s):  
Thomas F Fässler ◽  
Stefan Strangmüller ◽  
Henrik Eickkhoff ◽  
Wilhelm Klein ◽  
Gabriele Raudaschl-Sieber ◽  
...  
Keyword(s):  
High Performance ◽  
Low Cost ◽  
Lithium Ion ◽  
Conducting Materials ◽  
Increasing Demand ◽  
Battery Technology ◽  
Lithium Ion Conductors ◽  
And Diffusion ◽  
Ion Conductors

The increasing demand for a high-performance and low-cost battery technology promotes the search for Li+-conducting materials. Recently, phosphidotetrelates and aluminates were introduced as an innovative class of phosphide-based Li+-conducting materials...

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.

Organic Heterojunctions for Photovoltaic Applications: C60 Growth on Pentacene

2010 ◽  
Vol 1263 ◽  
Author(s):  
Rebecca Ann Cantrell ◽  
Paulette Clancy
Keyword(s):  
Atomic Scale ◽  
Short Axis ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
The North ◽  
Diffusion Characteristics ◽  
Static Energy ◽  
Semi Empirical ◽  
Organic Heterojunctions ◽  
And Diffusion

AbstractUsing atomic-scale Molecular Dynamics (MD) and energy minimization techniques in conjunction with semi-empirical MM3 potential energy functions, we consider the adsorption of a C60 molecule on a series of hypothetical pentacene structures that vary only in the tilt of the angle that the short axis of the pentacene molecules makes with the underlying surface (the long axis lying essentially flat, as on a metal substrate). Important relationships were discovered between the angle adopted by the short axis of pentacene on the surface, φ1, and the adsorption and diffusion characteristics of C60. Static energy calculations show that there is a transition of the deepest energy minima from between the pentacene rows at low values of φ1 to within the rows at high values of φ1, where φ1 is the angle the pentacene short axis makes with the surface. MD confirms this trend by the predominant residence locations at the extreme φ1 values. Furthermore, MD results suggest that the C60 traverses the pentacene surface in the east-west direction for lower φ1 values (φ1 ≤ 40°) and in the north-south direction for higher φ1 values (φ1 ≥ 70°). Taking both static and dynamic results together, the most favorable tilt angles for mono-directional nanowire growth should occur between 70° and 80° off-normal.

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 Thin‐Film Lithium Niobites and Their Chemical Properties for Lithium‐Ion Storage and Diffusion

2019 ◽  
Vol 6 (19) ◽  
pp. 5109-5115
Author(s):  
Dong‐Chan Lee ◽  
Joshua C. Shank ◽  
M. Brooks Tellekamp ◽  
W. Alan Doolittle ◽  
Faisal M. Alamgir
Keyword(s):  
Thin Film ◽  
Chemical Properties ◽  
Lithium Ion ◽  
Ion Storage ◽  
And Diffusion

scholarly journals Atomic-Scale Mechanisms of Enhanced Electrochemical Properties of Mo-Doped Co-Free Layered Oxide Cathodes for Lithium-Ion Batteries

2019 ◽  
Vol 4 (10) ◽  
pp. 2540-2546 ◽  
Author(s):  
Linze Li ◽  
Jianguo Yu ◽  
Devendrasinh Darbar ◽  
Ethan C. Self ◽  
Donghai Wang ◽  
...  
Keyword(s):  
Electrochemical Properties ◽  
Lithium Ion Batteries ◽  
Lithium Ion ◽  
Atomic Scale ◽  
Layered Oxide ◽  
Oxide Cathodes ◽  
Layered Oxide Cathodes

scholarly journals Estimation of interaction energy and contact stiffness in atomic-scale sliding on a model sodium chloride surface in ethanol

2018 ◽  
Vol 8 (1) ◽  
Author(s):  
Liron Agmon ◽  
Itai Shahar ◽  
Danny Yosufov ◽  
Carlos Pimentel ◽  
Carlos M. Pina ◽  
...  
Keyword(s):  
Sodium Chloride ◽  
Interaction Energy ◽  
Contact Stiffness ◽  
Atomic Scale
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