Theoretical study of the interaction of simple molecules such as h 2, c2h2, and c2h4 with pd-pb catalysts

Abstract

A study of the interaction between some simple molecules (dihydrogen, acetylene, and ethylene) and Pd-Pb catalysts has been performed using the B3LYP hybrid density functional. The reaction paths for the H2 molecule reacting with the PdPb dimer are reported for the singlet and triplet spin states. The C2H2 and C2H4 molecules were adsorbed in a few characteristic sites on the Pd(100) surface doped with Pb. This surface was modeled using Pd13Pb clusters. The results of the calculations indicate that the Pd-Pb catalysts interact with the H2, C2H2, and C2H4 molecules more weakly than the corresponding monometallic Pd catalysts do, and thus the bimetallic catalysts exhibit the reduced activity toward these simple molecules. © Akadémiai Kiadó , Budapest, Hungary 2011.