Theoretical Study of the Iron-Hydrogen Interaction

1987 ◽  
pp. 124-127 ◽  
Author(s):  
M. Sánchez ◽  
F. Ruette ◽  
A. J. Hernández
Keyword(s):  
Theoretical Study ◽  
Hydrogen Interaction

Theoretical study of cluster models and molecular hydrogen interaction with SnO2 [110] surface

1995 ◽  
Vol 335 (1-3) ◽  
pp. 167-174 ◽  
Author(s):  
João B.L. Martins ◽  
Elson Longo ◽  
Juan Andrés ◽  
C.A. Taft
Keyword(s):  
Molecular Hydrogen ◽  
Theoretical Study ◽  
Cluster Models ◽  
Hydrogen Interaction

Hydrogen Storage in Carbon Nanotubes: A Multi-Scale Theoretical Study

2006 ◽  
Vol 6 (1) ◽  
pp. 87-90 ◽  
Author(s):  
Giannis Mpourmpakis ◽  
Emmanuel Tylianakis ◽  
George Froudakis
Keyword(s):  
Carbon Nanotubes ◽  
Hydrogen Storage ◽  
Density Functional ◽  
Large Scale ◽  
Hydrogen Diffusion ◽  
Theoretical Study ◽  
Multi Scale ◽  
Hydrogen Interaction ◽  
Dynamics Simulations ◽  
Walled Carbon Nanotubes

A Combination of quantum and classical calculations has been performed to investigate the hydrogen storage in single-walled carbon nanotubes (SWNTs). The ab-initio calculations at the Density Functional level of Theory (DFT) show the nature of hydrogen interaction in selected sites of a (5,5) tube walls. On top of this, Molecular Dynamics simulations model large scale nanotube systems and reproduce the storage capacity under variant temperature conditions. Our results indicate that the interaction of hydrogen with SWNTs is very weak and slightly increase of temperature, causes hydrogen diffusion from the tube walls.

Theoretical study of the hydrogen interaction with iron(0), iron(1+), and iron(1-) atoms

1992 ◽  
Vol 96 (2) ◽  
pp. 823-828 ◽  
Author(s):  
M. Sanchez ◽  
F. Ruette ◽  
A. J. Hernandez
Keyword(s):  
Theoretical Study ◽  
Hydrogen Interaction

Molecular Hydrogen Interaction with IRMOF-1:  A Multiscale Theoretical Study

2007 ◽  
Vol 111 (36) ◽  
pp. 13635-13640 ◽  
Author(s):  
E. Klontzas ◽  
A. Mavrandonakis ◽  
Froudakis ◽  
Y. Carissan ◽  
W. Klopper
Keyword(s):  
Molecular Hydrogen ◽  
Theoretical Study ◽  
Hydrogen Interaction
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