ZIB

Treffer pro Seite

Treffer 1 - 1 | 1 Treffer

Alles auswählen Exportieren

Digitale Medien

Methane transformation to carbon and hydrogen on Pd(100): Pathways and energetics from density functional theory calculations (2002)

Zhang, C. J. ; Hu, P.

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 116 (2002), S. 322-327

zur Merkliste hinzufügen auf der Merkliste

Details

ISSN: 1089-7690

Quelle: AIP Digital Archive

Thema: Physik , Chemie und Pharmazie

Notizen: Density functional theory with gradient corrections has been employed to study the reaction pathways and the reaction energetics for the transformations of CH4 to C and H on a Pd(100) surface. On examination of transition state structures identified in each elementary reaction, a clear relationship between the valencies of the CHx fragments and the locations of the transition states emerges. The higher the valency of the CHx fragment, the higher the coordination number of the CHx with the surface atoms. The calculated reaction energetics are in good agreement with the experiments. In addition, calculation results are also used to illustrate an interesting issue concerning the CH3 stability on Pd surfaces. © 2002 American Institute of Physics.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1063/1.1423663

Bibliothek	Standort	Signatur	Band/Heft/Jahr	Verfügbarkeit

Andere fanden auch interessant ...

Artikel (Nationallizenzen)

Volltext

Treffer 1 - 1 | 1 Treffer