2 PhD student positions - CRC 1625 "Atomic-scale understanding and design of multifunctional compositionally complex solid solution surfaces" - A01

As part of the new Collaborative Research Center CRC 1625 "Atomic-scale understanding and design of multifunctional compositionally complex solid solution surfaces " (https://www.mdi.ruhr-uni-bochum.de/forschung/crc1625.html.de), two PhD positions (m/f/d) are available for the subproject A01 "Theoretical electrochemistry of CCSS surfaces and high-throughput exploration of CCSS thin film systems" starting 01.04.2024. Project duration: 3,75 years.

Compositionally complex solid solutions (CCSS), which contain five different elements in a single-phase crystal structure, have unique electrocatalytic properties that are crucial for future sustainable energy systems such as electrolyzers. The extraordinary, surface-dominated properties are a consequence of the large number of different polyelemental active centers on the surface. The design of these surface atom arrangements (SAA) has the potential to overcome the limitations of conventional catalysts and pave the way for sustainable materials with outstanding activity and stability. The CRC aims to understand and control SAA: their formation, their variation for different systems and compositions, changes in SAA due to experimental conditions and, most importantly, the systematic tailoring and manipulation of SAA to shape their properties.

A01 is a joint project combining theoretical electrochemistry of CCSS (Prof. Rossmeisl, Copenhagen) with their experimental exploration and exploitation using data-guided high-throughput synthesis and characterisation (Prof. Ludwig, Bochum). The aim is to identify CCSS with electrocatalytic properties based on understanding of their surface atom arrangements (SAA), to be achieved by tightly linked simulations and experiments. The iteratively obtained understanding is used to predict and discover new CCSS catalysts. The Rossmeisl part of A01 will develop the theory of catalysis on CCSS surfaces based on tools such as DFT simulations and machine learning at the atomic scale of individual SAA and their properties. The Ludwig part of A01, performs high-throughput synthesis and characterisation of CCSS thin film systems based on the theoretical and simulation work of A01. Materials libraries of noble metals will be explored in wide ranges of the multidimensional search space in order to identify active electrocatalyst which will be further studied in the CRC.

The doctoral researcher for the theoretical subproject (Rossmeisl) will be employed at RUB and supervised by Prof. Rossmeisl. The PhD student will mainly work at RUB but will also have regular research visits to Copenhagen.

Your tasks:

Doctoral researcher 1 (experiments)

• Synthesis of thin-film material libraries using combinatorial sputtering
• High-throughput characterization of material libraries (EDX, XRD, XPS, LEIS,…)
• Interdisciplinary collaboration within the CRC
• Publication of results

Doctoral researcher 2 (theory)     

• Setting up simulations (DFT, Machine learning, Monte Carlo)
• Analysis of results and construction of models for understanding the chemistry
• Interdisciplinary collaboration within the CRC
• Publication of results