PhD Scholarship on Computational Materials Design, Technical University of Denmark

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The Materials Research Division at Risø DTU, is seeking candidates for a PhD scholarship on computational materials design in the Energy Storage and Conversion group. The scholarship is part of a joined project with the company Amminex A/S on “New Materials for Ammonia Storage” funded by the Danish National Advanced Technology Foundation“, and also involves collaboration with the Center for Atomic-scale Materials Design (CAMD).

The project
The development of a sustainable energy infrastructure is going to require carbon-free/neutral energy carriers, which can be stored and transported efficiently and safely. Ammonia is a promising energy carrier that can be store reversibly in metal halides, which combine efficient storage with safe handling. These so-called metal ammines are also used for selective catalytic reduction (SCR) systems for exhaust cleaning in diesel passenger cars SCR (deNOx).

The aim of project is to tailor and improve the materials properties by mixing different salts or introducing dopants on the atomic level. Here, we will apply advanced computational methods, which combine density functional theory (DFT) calculations on model structures and database methods with supercomputing facilities in large screening studies, to select optimal materials combinations for:

  • improved ammonia storage in selective catalytic reduction (SCR) systems
  • for exhaust cleaning in diesel passenger cars, and for improved integration of fuel cells (FC) for ammonia fed zero-carbon power generation

The predicted materials combinations will subsequently be synthesized, characterized and integrated into full systems.

Candidates should have a master’s degree in physics, chemistry or materials science or a similar degree with an academic level equivalent to the master’s degree in engineering.

The successful candidate has good communication skills in English, both written and spoken, and is able to work independently and take responsibility for progress and quality of projects. We favor candidates with experience in computational/theoretical physics, chemistry and related areas.

We offer
We offer an interesting and challenging job in an international environment focusing on education, research, public-sector consultancy and innovation, which contribute to enhancing the economy and improving social welfare. We strive for academic excellence, collegial respect and freedom tempered by responsibility. The Technical University of Denmark (DTU) is a leading technical university in northern Europe and benchmarks with the best universities in the world.

Approval and Enrolment
The scholarships for the PhD degree are subject to academic approval, and the candidates will be enrolled in one of the general degree programmes of DTU. For information about the general requirements for enrolment and the general planning of the scholarship studies.

Salary and appointment terms
The salary and appointment terms are consistent with the current rules for PhD degree students. The period of employment is 3 years.The employment is expected to start 1 September 2011.

Further information
If you need further information concerning this position, please contact Senior Researcher Tejs Vegge, +45 4677 5818, (please do not send applications to this e-mail address, but use the electronic submission system - see below).

You can read more about DTU on and Risø DTU on

We must have your online application by 29 July 2011. Fill in the application form and attach the following documents;

  • A letter motivating the application (cover letter)
  • Curriculum vitae
  • Grade transcripts and BSc/MSc diploma
  • Excel sheet with translation of grades to the Danish grading system

Candidates may apply prior to obtaining their master’s degree, but cannot begin before having received it.

All interested candidates irrespective of age, gender, race, disability, religion or ethnic background are encouraged to apply.

For more information, please visit official website:

Disclaimer: Every effort has been made to ensure the above information is current and correct. However, applicants should contact the appropriate administering body before making an application, as details do change frequently.


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