BELELLI, PATRICIA G.; CASTELLANI, NORBERTO J. - In: Surface Review and Letters (SRL) 15 (2008) 03, pp. 249-259
The addition of hydrogen to the carbon–carbon double bond of 2-butenes adsorbed on Pd(111) was studied within the density functional theory (DFT) and using a periodic slab model. For that purpose, the Horiuti–Polanyi mechanisms for both complete hydrogenation and isomerization were...