To solve a problem-based engineering task (prediction of a better catalyst for production or decomposition of H2O2) through teamwork. Special focus on the interplay of the various engineering steps involved in this process, i.e. combination of experimental characterizations and theoretical simulations of various materials to rationally predict a better catalyst.
DUE TO COVID-19 THE GENERAL COURSE OBJECTIVE IS CHANGED TO:
To be immersed in project work in teams and to learn basic principles and applications of heterogeneous catalysis.
DUE TO COVID-19 THE LEARNING OBJECTIVES ARE CHANGED TO:
1) Devise project plans for the 3-weeks course, taking into account the time constraints of the different project stages and the skills and competencies represented by individual team members
2) Explain basic principles of heterogeneous catalysis: reaction thermodynamics and kinetics, scaling relationships, d-band model, activity descriptors, structure of single crystal surfaces
3) Use kinetic modelling to relate reaction energetics from density functional theory to activity trends in H2O2 decomposition
4) Explain how the catalytic activity for reactions like H2O2 decomposition is measured
5) Explain how the chemical composition of a catalyst is determined through EDX
6) Explain how the structure of a catalyst is determined with XRD
7) Explain how the structure of a catalyst is determined with STM
8) From literature review for a specific catalytic process, explain the trends in activity, existing catalysts, any controversies in literature, and strategies for catalyst design, and present the results and your perspective in a report. En studerende, der fuldt ud har opfyldt kursets mål, vil kunne:

• Explain the fundamental concepts of Catalysis and typical applications for e.g. energy conversion or green production of chemicals. Explain the difference between reaction kinetics and thermodynamics and how to derive rate laws, rate constants and activation energies to assess the kinetics of a catalytic reaction
• Describe how to experimentally assess the stability and activity of a catalyst in a given reaction
• Describe how to theoretically determine trends in activity of reactions in heterogeneous catalysis by the use of proper descriptors and obtain activity volcanoes as a function of these descriptors
• Devise a project plan including detailed time management for the 3-weeks course taking into account the time constraints of the different project stages and the skills and competencies represented by individual team members
• Assess safety aspects and find relevant information to conduct experiments safely
• Measure/analyze the catalytic activity for H2O2 decomposition/production and measure/analyze EDX data to determine chemical constituents
• Relate descriptor values from theoretical calculations to the experimental results to classify the activity of different materials and derive kinetic models of processes in catalytic processes
• Analyze and discuss possible sources of error in the measurements and calculations
• Determine the best catalyst for H2O2 based on the right classification and formulate a strategy for rational catalyst design towards an even better catalyst

This course builds on knowledge gathered in the Design-Build 1 course, but it will address a completely different (novel) problem set: The task to be solved in this course is related to the decentralized production of H2O2 for e.g. water treatment.

Traditionally, H2O2 is produced in a complicated and expensive centralized way in very few plants worldwide, which leads to problems with transportation and availability, e.g. in underdeveloped countries. These problems could be solved by a decentralized “green” production using novel catalysts. In this course you will go through the different phases of rational design for such catalysts covering both experimental and theoretical aspect.

Based on introductory lectures, you will (1) experimentally assess the activity and constituents of a number of potential catalyst materials, (2) use theoretical models to calculate trends in activity for these materials by the use of proper descriptors, (3) obtain activity volcanoes as a function of these descriptors and (4) combine your experimental and theoretical results and determine the best catalyst for H2O2 based on the proper classification. In the end, you should be able to formulate a general strategy for rational catalyst design towards a (maybe) even better catalyst.

Interdisciplinary student teams will be formed with special consideration for the required skills/competencies needed for the problem. Given the time constraints of the 3-weeks course, special emphasis will be put on the development of an efficient project plan with appropriate time management. These plans will be presented and peer-reviewed during the course.

DUE TO COVID-19 THE COURSE CONTENT IS CHANGED TO: The first task to be solved in this course is focused on decomposition of H2O2, which has an important application in water treatment. You will use density functional theory and kinetic modelling towards rational design for catalysts for this process. The experimental components will be shown in videos.
The second task will build upon the general concepts learned in the first: each team will research a specific catalytic process: the activity descriptors, possible controversies in the literature, and their perspectives on strategies for catalyst design. Each team will present their findings and outlook in an oral presentation.
Interdisciplinary student teams will be formed with special consideration for the required skills/competencies needed for the problem. 30. april, 2020