Periodic trends in the selective hydrogenation of styrene over silica supported metal catalysts

Abstract The establishment of periodic trends is a powerful approach for rational design of heterogeneous catalysts. It deals with measuring or computing a physico-chemical descriptor of a solid which is correlated to the activity in a specific catalytic reaction. In this work, the metal–carbon bond energy ( E MC ), calculated in the M 2 C carbide phases was calculated as a bulk descriptor to predict the catalytic activity of metal supported catalysts for the selective hydrogenation of styrene. A set of different metals (Cu, Pt, Pd, Ir, Co, Ni, Ru and Rh) supported on silica were prepared and characterized. Experimental TOFs were measured in a semi-batch reactor. The TOF follows the order Pd > Rh > Ru, Pt, Ir > Ni > Co > Cu which differs from the well established hydrogenation of ethylene. We show that the metal–carbon bond energy ( E MC ) calculated by DFT from the corresponding M 2 C carbide bulk structure correlates the TOF of styrene hydrogenation over the 8 metal catalysts according to a double volcano curve. The predictive model indicates Pd is the most active monometallic phase and suggests quantitative guidelines for the rational design of very active catalyst compositions.