Ph.D. position at University of Iceland on DFT calculations of electrochemical N₂ reduction reaction

There is a fully funded Ph.D. scholarship at the University of Iceland for 3 years supervised by Dr. Egill Skúlason, Professor of Chemical Engineering, and Dr. Younes Abghoui, Research Assistant Professor at the Science Institute of the University of Iceland. This Ph.D. position is available in theoretical modelling and is supported through a Project Grant by the Icelandic Research Fund.

The project involves density functional theory (DFT) calculations of the electrochemical N₂ reduction reaction (NRR) where catalysts are studied and screened to improve their activity. Thermodynamics of the cathode reaction will be investigated and the activation energies for N₂ splitting on the surface will be studied too. The ultimate goal is to identify new electrocatalysts via DFT calculations that can be promising for experimentalists.

Requirements:

1- High grades and research experience in the B.Sc. and M.Sc. studies in chemical engineering, chemistry or applied physics from top universities.

2- Experience in modelling with ab initio electronic structure theory (at the level of DFT) in the field of catalysis, and preferably experience of electro-catalysis and VASP.

3- Experience in AIMD simulations is desirable, but not mandatory.

4- The candidate must have excellent communication skills via scientific publications and technical presentations.

5- Good knowledge of programming is a plus.

All application materials should be sent as one pdf file to [email protected] before 30th of April 2020 with the subject: "Application for the project grant funded Ph.D. position – DFT calculations on NRR". The application should include a CV, a cover letter describing why the candidate should be considered for this position, transcripts of the B.Sc. and M.Sc. courses and grades, and a list of two professors/advisors that have supervised the student in his/her B.Sc. and/or M.Sc. research project and are willing to provide a letter of recommendation.

Relevant references:

1. "A theoretical evaluation of possible transition metal electro-catalyst for N₂ reduction", E. Skúlason, T. Bligaard, S. Gudmundsdóttir, F. Studt, J. Rossmeisl, F. Abild-Pedersen, T. Vegge, H. Jónsson & J.K. Nørskov, Physical Chemistry Chemical Physics, 14 (2012) 1235.

2. “Enabling electrochemical reduction of nitrogen to ammonia at ambient conditions through rational catalyst design”, Y. Abghoui, A.L. Garden, V. F. Hlynsson, S. Björgvinsdóttir, H. Ólafsdóttir & E. Skúlason, Physical Chemistry Chemical Physics, 7 (2015) 4909.

3. "Electroreduction of N₂ to ammonia at ambient conditions on mononitrides of Zr, Nb, Cr, and V – A DFT guide for experiments", Y. Abghoui, A.L. Garden, J. Howalt, T. Vegge & E. Skúlason, ACS Catalysis, 6 (2016) 635.

4. “Computational screening of rutile oxides for electrochemical ammonia formation”, Á.B. Höskuldsson, Y. Abghoui, A.B. Gunnarsdóttir & E. Skúlason, ACS Sustainable Chemistry & Engineering, 5 (2017) 10327.

5. “Biomimetic nitrogen fixation catalyzed by transition metal sulfide surfaces in an electrolytic cell”, Y. Abghoui, S. B. Sigtryggsson & E. Skúlason, ChemSusChem, 12 (2019) 11137.