Modeling of cation effects in reduction reactions at electrochemically formed single-atom centers of MXenes 

About the group and the topic

Our research is motivated by the global energy transition aiming to establish a sustainable future, which calls for the development of cost-effective, earth-abundant materials for energy conversion and storage. We model a wide range of electrode materials under applied bias, including two-dimensional materials, transition-metal oxides, transition-metal sulfides, and single-atom catalysts, to obtain detailed mechanistic insights into the electrochemical conversion of oxygen, nitrogen, and carbon-containing molecules (into valuable fuels). To achieve this, we combine electronic structure calculations, force field-based simulations, data-driven methodologies, and descriptor-based analyses to capture the complexity of elementary processes occurring at electrified solid–liquid interfaces

What they expect from students:

Prospective applicants should have basic knowledge in physical chemistry, electrochemistry, and surface science. A strong general interest in processes driving the energy transition toward a sustainable future is welcome as well. Prior experience in computational (quantum) chemistry and electronic structure theory is beneficial, as it would shorten the introductory period of the project, but not essential

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Papers related to the topic: Paper 1 and Paper 2