Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
111 (1999), S. 1343-1345
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
In the catalytic hydrogenation of hydrocarbons, subsurface hydrogen is known experimentally to be much more reactive than surface hydrogen. We use density functional theory to identify low-energy pathways for the hydrogenation of methyl adsorbed on Ni(111) by surface and subsurface hydrogen. The metastability of subsurface hydrogen with respect to chemisorbed hydrogen is mainly responsible for the low activation barrier for subsurface reactions. © 1999 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.479392
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