Catalytic Properties and surface Reactivity of Intermetallic Compounds

本项目致力于活性催化剂和选择性催化剂的合理开发。由于其巨大的社会经济影响，两种化学反应被认为是：甲醇水蒸气重整和乙炔的半氢化。金属间化合物由于其电子和几何结构，作为催化剂具有巨大的潜力。将研究两类催化剂：用于甲醇水蒸气重整的结构简单的金属间化合物PdIn和用于乙炔半氢化的Al-Co系中的几种金属间化合物。基于知识的开发活性和选择性催化剂需要在模型系统上从原子尺度上理解化学反应机理。因此，该项目汇集了一支由法国和德国研究人员组成的互补团队，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产生高质量的数据，这些数据构成以知识为基础的开发的基础。对本体化合物内部化学键的额外量子化学描述使人们能够了解化合物在催化条件下的稳定性，这将通过表面和本体敏感方法进行实验研究。

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.