Master Thesis: Investigating NOx Emission Control on a Molecular Level

Transport solutions are a vital part of modern life as we know it. Currently, the diesel engine offers the most fuel-efficient solution to the problem of transporting high loads. However, this high efficiency comes with the price of increased NOx-emissions compared to other solutions.
The increased environmental and legislative demands on reducing NOx emissions from heavy-duty diesel engines have been a main driver for the need for catalytic NOx reduction technologies. State of the art technology is the selective catalytic reduction (SCR) with ammonia as a reducing agent.
Unlike SCR technology used in stationary applications, SCR used in a transport application is subjected to rapidly changing transient conditions. In order to minimize NOx emissions during such transient conditions, one important step is control of injected amount of ammonia.
As part of the after-treatment system, the two key features of the SCR technology are fast NOx conversion and a high binding affinity of injected ammonia to the catalytic surface. The latter feature is a prerequisite for NOx conversion during rapidly changing chemical environment at the catalytic surface which is the case during transient driving conditions. Furthermore, a high binding affinity reduces the risk of ammonia slipping out to the atmosphere.
Suitable background
The project will be performed at the Competence Centre of Catalysis (KCK) at Chalmers in collaboration with AB Volvo. The project is suitable for one student with the ability to work independently and creatively. Suitable Background is a Master program in Physics or Chemistry.
Description of thesis work
In this project, we will use quantum mechanical calculations to investigate the affinity of ammonia to catalysts surfaces. We will focus on catalysts based on functionalized zeolites. Zeolites are porous oxides which are already used in commercial catalysts. We would like to explore to what extent the zeolite structure and the functionalization affect the bond strength of ammonia. The calculations will be performed within the density functional theory (DFT) which is a convenient tool for large scale calculations taking quantum mechanical effects into account.
Thesis Level: Master Thesis
Language: English
Starting date: June-August 2019
Tutor:
Dr. Fredrik Blomgren, Advanced Technology & Research, Volvo Group Trucks Technology (GTT), Telephone: +46 31 3225433
Professor Henrik Grönbeck, Competence Centre of Catalysis (KCK), Chalmers, Telephone: +46 31 7722963

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