It is shown that subsurface hydrogen plays a crucial role in the catalytic hydrogenation of hydrocarbons on Ni(111) as a result of significant kinetic energy that is released to the hydrogen atoms when they escape from the bulk.  Here we present a detailed mechanism of this catalytic hydrogenation process for Ni(111) and Ni(110) surfaces based on density functional based tight binding (DFTB) molecular dynamics simulations.

DFTB molecular dynamics study of catalytic hydrogenation reactions involving subsurface hydrogen on Ni surfaces

243rd National Meeting (2012)

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