scholarly journals An ab initio study of the reaction of atomic hydrogen with sulfur dioxide

1991 ◽  
Vol 95 (7) ◽  
pp. 4940-4947 ◽  
Author(s):  
Derk Binns ◽  
Paul Marshall
Keyword(s):  
Sulfur Dioxide ◽  
Ab Initio ◽  
Atomic Hydrogen ◽  
Ab Initio Study

Hydrogen Storage in MgH2 Matrices: An Ab-Initio Study of Mg-MgH2 Interface

2008 ◽  
Vol 139 ◽  
pp. 23-28 ◽  
Author(s):  
Simone Giusepponi ◽  
Massimo Celino ◽  
Fabrizio Cleri ◽  
Amelia Montone
Keyword(s):  
Molecular Dynamics ◽  
Total Energy ◽  
Ab Initio ◽  
Atomic Hydrogen ◽  
Level Structure ◽  
Atomic Level ◽  
Work Of Adhesion ◽  
Ab Initio Study ◽  
Dynamics Method ◽  
Good Agreement

We studied the atomic-level structure of a model Mg-MgH2 interface by means of the Car-Parrinello molecular dynamics method (CPMD). The interface was characterized in terms of total energy calculations, and an estimate of the work of adhesion was given, in good agreement with experimental results on similar systems. Furthermore, the interface was studied in a range of temperatures of interest for the desorption of hydrogen. We determined the diffusivity of atomic hydrogen as a function of the temperature, and give an estimate of the desorption temperature.

Effect of atomic hydrogen on boron-doped germanium: An ab initio study

2008 ◽  
Vol 93 (8) ◽  
pp. 082107 ◽  
Author(s):  
R. Q. Wu ◽  
M. Yang ◽  
Y. P. Feng ◽  
Y. F. Ouyang
Keyword(s):  
Ab Initio ◽  
Atomic Hydrogen ◽  
Ab Initio Study ◽  
Boron Doped

Influence of coligands on the .eta.1-coordination mode of sulfur dioxide in L3NiSO2 complexes. A pseudopotential ab initio study

1992 ◽  
Vol 31 (4) ◽  
pp. 559-562 ◽  
Author(s):  
Joachim Reinhold ◽  
Matthias Schueler ◽  
Thomas Hoffmann ◽  
Eberhard Wenschuh
Keyword(s):  
Sulfur Dioxide ◽  
Ab Initio ◽  
Coordination Mode ◽  
Ab Initio Study
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