Ph.D. position at University of Iceland on DFT calculations of electrochemical CO2 reduction reaction

There is a fully funded Ph.D. scholarship at the University of Iceland for 3 years supervised by 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 an Applied Research Grant by the Technology and Development Fund of the Icelandic Research Fund.

The project involves density functional theory (DFT) calculations of the electrochemical CO₂ reduction reaction (CO2RR) where new catalyst materials are studied and screened for efficient CO2RR. Thermodynamics of the cathode reaction will be investigated and the free energies for CO₂ adsorption on the surface and its subsequent hydrogenation towards different products will be studied, in addition to investigation of the stability and selectivity. The goal is to identify new electrocatalysts via DFT calculations that can be promising for experimentalists.

Requirements:

• High grades and research experience in the B.Sc. and M.Sc. studies in chemical engineering, chemistry or applied physics from top universities.
• 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.
• Experience in AIMD simulations is desirable, but not mandatory.
• The candidate must have excellent communication skills via scientific publications and technical presentations.
• Good knowledge of programming is a plus.

All application materials should be sent as a pdf file to [email protected] before 20^th of August 2022 with the subject: "Application for the PhD position in CO2RR". The application should include a CV, a cover letter describing why the candidate should be considered for this position, degrees and 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.