Hydrogen adsorption and etching on the Si-rich 3C-SiC(001)3×2surface: First-principles molecular dynamics calculations

2009 ◽  
Vol 79 (8) ◽  
Author(s):  
Peter Deák ◽  
Bálint Aradi ◽  
Jan M. Knaup ◽  
Thomas Frauenheim
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Hydrogen Adsorption ◽  
Molecular Dynamics Calculations ◽  
First Principles Molecular Dynamics

Molecular Dynamics Simulations on Hydrogen Adsorption in Li Doped Single Walled Carbon Nanotube

2012 ◽  
Vol 550-553 ◽  
pp. 2712-2718
Author(s):  
Li Li Wang ◽  
Yong Jian Tang ◽  
Chao Yang Wang ◽  
Jian Bo Liu
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Storage ◽  
First Principles ◽  
Alkali Metals ◽  
Hydrogen Adsorption ◽  
Dynamics Simulation ◽  
Single Wall Carbon Nanotubes ◽  
Density Analysis ◽  
Dynamics Simulations ◽  
First Principles Molecular Dynamics

This work presents a first-principles molecular dynamics study of hydrogen storage in Li doped single-wall carbon nanotubes (SWCNTs). The decomposition and adsorption between Li atom and H2 molecular are studied by bonds analysis and energy evolvement of interaction process. The modify effects of Li doped SWCNTs are studied by band structure and of states density analysis, as well as the structure transformation of SWCNTs. The enhanced hydrogen storage in Li doped SWCNTs at room temperature and common pressure is studied by first principles molecular dynamics simulation. The relationship between dope position of Li atoms and hydrogen storage also studied, and finally confirm the best dope position and provide a reference for the further research of alkali metals doped CNT.

First-principles molecular-dynamics calculations and STM observations of dissociative adsorption of Cl2 and F2 on Si(001) surface

2002 ◽  
Vol 515 (2-3) ◽  
pp. 287-295 ◽  
Author(s):  
Hiromi Okada ◽  
Kouji Inagaki ◽  
Hidekazu Goto ◽  
Katsuyoshi Endo ◽  
Kikuji Hirose ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Dissociative Adsorption ◽  
Molecular Dynamics Calculations ◽  
First Principles Molecular Dynamics

New insights into Li diffusion in Li–Si alloys for Si anode materials: role of Si microstructures

Nanoscale ◽  
2019 ◽  
Vol 11 (29) ◽  
pp. 14042-14049 ◽  
Author(s):  
Guoqing Wang ◽  
Bo Xu ◽  
Jing Shi ◽  
Musheng Wu ◽  
Haibin Su ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Diffusion Coefficients ◽  
Anode Materials ◽  
Molecular Dynamics Calculations ◽  
Si Anode ◽  
The Relationship ◽  
First Principles Molecular Dynamics

The effect of Si microstructures on Li diffusion in Li–Si alloys was studied by using first-principles molecular dynamics calculations. The relationship between aggregation degree of Si and Li diffusion coefficients is established.

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