A Ph.D. (4 years) position is available starting January 1st 2014, in the theoretical chemistry group of Leiden University (NL).
The research will focus on demonstrating the accurate calculation of the interaction of a molecule with a metal surface, for a few selected systems containing Pt. For a few systems, accurate reaction barrier heights are now available from comparisons of experiments with dynamics calculations using potential surfaces based on DFT using semi-empirical density functionals. The major aim of the project is to demonstrate that with the specific reaction parameter (SRP) approach to DFT a density functional can be derived that yields a chemically accurate description not only of H2 interacting with the smooth Pt(111) surface, but also of H2 interacting with stepped Pt surfaces, poisoned Pt surfaces, and Pt surfaces with other metals alloyed in. The project will also investigate the effect of phonons and surface temperature on the reaction of H2 on metal surfaces.
The project is funded by the ERC, under an ERC advanced grant for Geert-Jan Kroes. The Ph.D. student will be employed by Leiden University.
Applicants for the Ph.D. position should have a MSc degree or equivalent degree in Chemistry, Physics, or Applied Mathematics. Experience with computational research and/or computer programming will be counted as advantages. The position is open to all nationalities.
The appointment will be for an initial period of 1 year with extension possible to 4 years, which is the standard time allotted to Ph.D. research in The Netherlands. The envisaged starting date is 1 January 2014, with some flexibility towards later starts.
To be considered for the project, applicants should send an application letter and CV, and should ensure themselves that two letters of recommendation are sent to Prof. Dr. Geert-Jan Kroes, by email (email@example.com). Selection of candidates will start on November 18, 2013 and will continue until the position is filled.