TY - JOUR
T1 - On the Role of Surface Modifications of Palladium Catalysts in the Selective Hydrogenation of Acetylene
AU - Studt, Felix
AU - Abild-Pedersen, Frank
AU - Bligaard, Thomas
AU - Sørensen, Rasmus Zink
AU - Christensen, C.H.
AU - Nørskov, Jens Kehlet
PY - 2008
Y1 - 2008
N2 - Summing Me up: DFT calculations have shown that alloying, subsurface carbon, and hydride formation, all increase the selectivity of Pd catalysts for acetylene hydrogenation by weakening the surface–adsorbate bond. A simple descriptor—the adsorption energy of a methyl group—has been used to quantify and compare the different effects in the adsorption of acetylene and ethylene on various transition-metal surfaces (see picture).
AB - Summing Me up: DFT calculations have shown that alloying, subsurface carbon, and hydride formation, all increase the selectivity of Pd catalysts for acetylene hydrogenation by weakening the surface–adsorbate bond. A simple descriptor—the adsorption energy of a methyl group—has been used to quantify and compare the different effects in the adsorption of acetylene and ethylene on various transition-metal surfaces (see picture).
KW - Acetylene
KW - Density functional calculations
KW - Hydrogenation
KW - Selectivity
KW - Surface chemistry
U2 - 10.1002/anie.200802844
DO - 10.1002/anie.200802844
M3 - Journal article
C2 - 18833559
SN - 1433-7851
VL - 47
SP - 9299
EP - 9302
JO - Angewandte Chemie - International Edition
JF - Angewandte Chemie - International Edition
IS - 48
ER -