Methanol-Dampfreformierung an Pd/Zn/ZnO-Katalysatoren - Teilprojekt C: Theoretische Untersuchungen zur Methanol-Dampfreformierung an Pd/Zn/ZnO-Katalysatoren

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The project continues to aim at understanding, at the microscopic level, materials and reactions relevant to methanol steam reforming (MSR) on bimetallic Pd/ZnO catalysts. This computational project is part of a group effort within Priority Programme 1091, comprising close collaboration with three experimental projects (A Wasserscheid/Popovska, B Pfeifer, D Steinrück/Borgmann/Denecke). Electronic and geometric structure calculations, carried out at the density functional level, will focus on slab models for stepped surfaces of PdZn, established in the second funding period. Also, cluster models will be used to study how pertinent properties of metal clusters are affected by interaction with ZnO support. These studies will help to identify surface complexes registered by the project partners using vibrational spectroscopy (DRIFTS; project A) and photoelectron spectroscopy (XPS, UPS; project D). In the third funding period, the computational studies will focus on elaborating effects of coverage and co-adsorbates on the rage limiting step of methoxide decomposition as well as target consecutive reactions steps, namely the decomposition of formaldehyde to the ultimate products of MSR, CO2 and H2.