Catalytic Properties and surface Reactivity of Intermetallic Compounds

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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.