Project

Atomic Sandwich Materials for Chemical Fuel Production

Publisher

Supervisor

Location

Greater Copenhagen area

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.     

 


Requirements

Knowledge of quantum mechanics

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Contact

Company / Organization

DTU Fysik

Name

Kristian Sommer Thygesen

Position

Professor

Mail

thygesen@fysik.dtu.dk

Supervisor info

MSc Eng in Applied Chemistry

Supervisor

Kristian Sommer Thygesen

Co-supervisors

Mohnish Pandey

ECTS credits

10 - 30

Type

BSc project, MSc thesis, Special course

MSc in Physics and Nanotechnology

Supervisor

Kristian Sommer Thygesen

Co-supervisors

Mohnish Pandey

ECTS credits

10 - 30

Type

BSc project, MSc thesis, Special course

MSc in Sustainable Energy

Supervisor

Kristian Sommer Thygesen

Co-supervisors

Mohnish Pandey

ECTS credits

10 - 30

Type

BSc project, MSc thesis, Special course

Technical University of Denmark

For almost two centuries DTU, Technical University of Denmark, has been dedicated to fulfilling the vision of H.C. Ørsted – the father of electromagnetism – who founded the university in 1829 to develop and create value using the natural sciences and the technical sciences to benefit society.


Today, DTU is ranked as one of the foremost technical universities in Europe, continues to set new records in the number of publications, and persistently increases and develops our partnerships with industry, and assignments accomplished by DTU’s public sector consultancy.

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