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. (C) 1999 American Institute of Physics.
|Number of pages||3|
|Journal||Journal of Chemical Physics|
|Publication status||Published - 22 Jul 1999|
- BULK HYDROGEN