Pd nanoclusters on silica

Pd/silica is a supported metal catalyst used in a variety of heterogeneous catalysis reactions. In particular in the oxidation of unspent fuel in the exhausts treatment units of combustion engines. In the paper "Computational investigation of silica-supported Pd_n and Pd_n(xO) nanoclusters" we report on DFT calculations considering the interaction of Pd nanoclusters with a silica support. The paper uses the calculated energies and atomic charges to discuss the importance of the hydroxylated silica surfaces in providing an anchoring point for Pd particles. We also consider the effect of the oxidation of the metal particle on the surface/particle interactions. These results help explain the role of the calcination steps used in catalyst preparation and give new insights into the origin of thermal stability for these catalysts.The structures reported in the paper are held here as a Linux tar file which contains the structures of Pd/silica nanoparticles optimised using the CASTEP program and labelled according to their position in the figures used in the paper. The structures are stored using the CASTEP "cell" format and can be visualised using molecular graphics packages such as ASE gui, VESTA or Materials Studio.<br>