Physics of Energy Conversion and Storage

Course with Participations of Group Members

Offers for Theses in the Group

Computational fast screening of core-shell nanoparticles for oxygen reduction reaction in fuel cells

Electrocatalysis technologies, including PEM fuel cells, can help to shape a sustainable energy future in which PEM fuel cells provide versatile stationary and portable power solutions. However, one key factor limiting their widespread commercialization are high costs for large platinum (Pt) loadings, which are required to catalyze the sluggish oxygen reduction reaction (ORR) at the fuel cell cathode. Thus, enhancing the catalyst activity with respect to the Pt mass is of great interest.

In this MSc work, we capitalize on data-driven design to propose new Pt catalysts with enhanced mass activities toward the ORR. We link experimental data with results from density functional theory (DFT) on Pt-based ORR catalysts to build a computational model which predicts mass activities.

The thesis will focus on generalizing a developed method based on generalized coordination numbers for high-throughput screenings to tailor electrocatalyst shapes and sizes toward optimized mass activities. In particular, we want to explore core-shell nanoparticles. In core-shell nanoparticles, the catalysis is driven on active Pt shells, but cheaper and more abundant metals at the core limit the precious Pt loading. 

Contact: Prof. Alessio Gagliardi alessio.gagliardi@tum.de or Prof. Aliaksandr Bandarenka bandarenka@ph.tum.de 

References

[1] M. Rueck, A. Bandarenka, F. Calle-Vallejo, A. Gagliardi, “Oxygen Reduction Reaction: Rapid Prediction of Mass Activity of Unstrained Nanostructured Platinum Electrocatalysts,” J. Phys. Chem. Lett., 2018, 9 (15), 4463-4468. DOI:10.1021/acs.jpclett.8b01864.

[2] B. Garlyyev(1), K. Kratzl(1), M. R¨uck(1), J. Michalicka, J. Fichtner, J. Macak, T. Kratky, S. Guenther, M. Cokoja, A.S. Bandarenka, A. Gagliardi, R.A. Fischer, “Optimizing the Size of Platinum Nanoparticles for Enhanced Oxygen Electro-Reduction Mass Activity,” Angew. Chem. Int. Ed., 2019, 58 (28), 9596-9600. DOI:10.1002/anie.201904492

[3] M. Rueck, A. Bandarenka, F. Calle-Vallejo, A. Gagliardi, “Fast Identification of Optimal Pure Platinum Nanoparticle Shapes and Sizes for Efficient Oxygen Electroreduction,” Nanoscale Adv., 2019, 1 (8), 2901–2909. DOI:10.1039/c9na00252a

[4] M. Rueck, B. Garlyyev, F. Mayr, A.S. Bandarenka, A. Gagliardi, “Oxygen Reduction Activities of Strained Platinum Core–Shell Electrocatalysts Predicted by Machine Learning,” J. Phys. Chem. Lett., 2020, 11 (5), 1773-1780. DOI:10.1021/acs.jpclett.0c00214

suitable as

• Master’s Thesis Condensed Matter Physics

Supervisor: Aliaksandr Bandarenka

Improving the Stability Window of Aqueous Electrolytes as a Way Towards High-Energy Aqueous Potassium-Ion Batteries

suitable as

• Bachelor’s Thesis Physics

Supervisor: Aliaksandr Bandarenka

Performance and Stability of Organic Anode Materials for Aqueous Potassium-Ion Batteries

suitable as

• Bachelor’s Thesis Physics

Supervisor: Aliaksandr Bandarenka

 Performance and Stability of Prussian Blue Analogue Based Cathodes for Aqueous Potassium-Ion Batteries

suitable as

• Bachelor’s Thesis Physics

Supervisor: Aliaksandr Bandarenka

Top-down approach for the synthesis of shape controlled nanoparticles

The thesis focuses on the facile synthesis of nanoparticles (NPs) by electrochemical erosion of different materials. NP can be immobilized on a support for applications in electro- and heterogeneous catalysis. Our unique approach involves applying an alternating voltage to a metal substrate placed in an electrolyte. The “green” method uses no further chemicals and allows controlling shape and size of the NPs adjusting parameters such as applied potential, frequency and electrolyte composition. Different characterization techniques such as TGA, XPS, XRD, SEM etc. will be used for the investigation of prepared materials and performance tests will be conducted. The contact persons are Dr. Elena Gubanova (elena.gubanova@tum.de) and Christian Schott (christian.schott@tum.de).

suitable as

• Master’s Thesis Applied and Engineering Physics

Supervisor: Aliaksandr Bandarenka

Current and Finished Theses in the Group