Ab initio molecular dynamics studies of chemical reactions

Publikationstyp
Journal Article
Publikationsdatum
2013
Sprache
English
Author
Tranca, Diana C. 
Keil, Frerich 
Institut
Chemische Reaktionstechnik V-2 
TORE-URI
http://hdl.handle.net/11420/6110
Enthalten in
Journal of chemical technology and metallurgy 
Volume
48
Issue
5
Start Page
437
End Page
444
Citation
Journal of Chemical Technology and Metallurgy 5 (48): 437-444 (2013)
Publisher
University of Chemical Technology and Metallurgy
The present paper describes the dynamics of hexane cracking in ZSM-5 and methanol oxidation on vanadium beta zeolite (V-BEA) by means of ab-initio Molecular Dynamics (AIMD) and transition path sampling (TPS).
Schlagworte
Ab-initio molecular dynamics
Hexane cracking
Methanol oxidation
Transition path sampling
DDC Class
540: Chemie