NanoWGS - Optimization of Water-Gas-Shift catalysts: a fundamental and mechanistic approach
The water gas shift (WGS) reaction is a critical process in purifying hydrogen for fuel cells. As the employment of hydrogen as energy carrier is improving worldwide, the use of cost-effective low temperature WGS catalysts is required. The rational design and optimization of catalysts needs the understanding of catalyst structure and function under reaction conditions. The project will focus on the study of metal/CeO2 and metal/TiO2 systems. In-situ studies to determine the structure and oxidation state of high surface area catalysts under reaction conditions will be coupled with mechanistic studies on well-defined model systems. Computational modelling of chemisorption of reactants, stability of intermediates and activation barriers will help to get a better picture of reaction mechanism. The acquired knowledge will be employed for a rational design and preparation of an advanced generation of highly active catalysts.