To limit the emission of green house gases from fossil fuels, the development of viable alternative energy resources that can replace the carbon based fuels is becoming increasingly
important. In this regard, one of the most important chemical reactions is the oxygen reduction reaction (OER) which forms the basis of electrochemical water splitting, i.e. the clean conversion of water into O2 and H2. Today, water splitting challenged by the significant overpotential (voltage loss) required to drive the chemical reaction. To lower the overpotential it is important to find new catalyst materials. Ideally these materials should be metallic (to conduct electrons without too large losses), highly stable (to avoid degradation and oxidation over time), and inexpensive.
Very recently, a new class of atomically thin (2D) materials known as MXenes have been discovered. The MXenes consists of sandwiched atomic layers of metals and carbon or nitrogen (see Figure). They satisfy many of the basic requirements for the ideal catalyst. Furthermore, their electronic and chemical properties are diverse and easily tunable, e.g. by varying the thickness or chemical composition.
This project will use quantum mechanical computer simulations based on density functional theory to investigate the potential of a broad class of MXenes for OER catalysis. The student will calculate the atomic structure and the energy of different intermediates involved in the OER for numerous MXenens and find potential candidates which may be suitable
for electrocatalytic water splitting. If time permits, the possibility of fine tuning
the catalytic activity by alloying different MXenens will also be explored.
The project is well integrated in ongoing research activities both within CAMD, the Center for Nanostructured Graphene (CNG) and the Villum Center for the Science of Sustainable Fuels and Chemicals. You will be part of a larger team of researchers working on 2D materials, electronic structure theory, and chemical energy conversion. The data produced and results obtained in the course of the project will also be beneficial for the 2D Materials Database developed and maintained at CAMD.