Catalytic Properties and surface Reactivity of Intermetallic Compounds

该项目的重点是活性和选择性催化剂的合理开发。由于其巨大的社会经济影响，考虑了两种化学反应：甲醇蒸汽重整和乙炔半加氢。金属间化合物由于其电子和几何结构而具有作为催化剂的巨大潜力。两种类型的催化剂将被研究：结构简单的金属间化合物PdIn的甲醇蒸汽重整，和几种金属间化合物的Al-Co系统的半氢化的乙炔。基于知识的活性和选择性催化剂的发展需要在原子尺度上的模型系统的化学反应的机制的理解。因此，该项目汇集了法国和德国研究人员的互补团队，他们是单晶生长，表面科学研究（实验技术以及从头计算）和催化领域的专家。对所考虑的金属间化合物进行系统的催化测试将能够生成高质量的数据，这些数据构成了基于知识的开发的基础。在散装化合物内的化学键的额外的量子化学描述，使催化条件下，这将是实验研究的表面以及体积敏感的方法的化合物的稳定性的理解。

This project focuses on the rational development of active and selective catalysts. Two chemical reactions are considered due to their huge socio-economic impact: the methanol steam reforming and the semi-hydrogenation of acetylene. Intermetallic compounds have an enormous potential as catalysts thanks to their electronic and geometric structure. Two types of catalysts will be studied: the structurally simple intermetallic compound PdIn for the steam reforming of methanol, and several intermetallic compounds in the Al-Co system for the semi-hydrogenation of acetylene.The knowledge-based development of active and selective catalysts requires the understanding of the mechanisms of the chemical reaction at an atomic scale on model systems. This project gathers therefore a complementary team of French and German researchers being experts in the fields of single crystal growth, surface science studies (experimental techniques as well as ab initio calculations) and catalysis. Systematic catalytic testing of the considered intermetallic compounds will allow the generation of high quality data which form the basis for the knowledge-based development. Additional quantum chemical description of the chemical bonding within the bulk compounds enables the understanding of the stability of the compounds under catalytic conditions, which will be investigated experimentally by surface as well as bulk sensitive methods.