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双金属Pd/ZnO催化剂上与甲醇蒸汽重整（MSR）相关的材料和反应。这个计算项目是1091优先方案内的一个小组努力的一部分，包括与三个实验项目（a Wasserscheid/Popovska、B Pfeifer、D steinr<e:1> ck/Borgmann/Denecke）密切合作。在密度功能水平上进行的电子和几何结构计算将侧重于在第二个资助期建立的PdZn阶梯表面的板坯模型。此外，团簇模型将用于研究与ZnO载体相互作用对金属团簇相关性质的影响。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）和光电子光谱学（XPS， UPS，项目D）登记的表面复合物。在第三个资助期，计算研究将侧重于阐述覆盖和共吸附对甲氧基分解的限速步骤以及目标连续反应步骤的影响，即甲醛分解为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.