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

该项目继续致力于在微观层面上了解与双金属钯/氧化锌催化剂上的甲醇蒸汽重整(MSR)相关的材料和反应。该计算项目是优先计划1091范围内的一个小组工作的一部分，包括与三个实验项目(A Wasserscheid/Popovska、B Pfeifer、D Steinrück/Borgmann/Denecke)密切合作。在密度泛函水平上进行的电子和几何结构计算将侧重于在第二个供资期间建立的PdZn阶梯表面的平板模型。此外，团簇模型将被用来研究金属团簇的相关性质如何受到与氧化锌载体的相互作用的影响。这些研究将有助于确定项目伙伴使用振动光谱学(DRIFTS；项目A)和光电子能谱(XPS、UPS；项目D)登记的表面络合物。在第三个资助期，计算研究将集中于阐述覆盖和共吸附对甲醇分解的范围限制步骤以及目标连续反应步骤的影响，即将甲醛分解为MSR、CO2和H2的最终产物。

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.