A 4-year PhD studentship on “ Understanding The Property-structure Relationship Through Combined XANES/DFT Structure Simulation”

Supervisors: Prof Gopinathan Sankar (UCL), Prof Furio Cora (UCL) and Huw Marchbank (Johnson Matthey PLC)

A 4 year PhD studentship is available in the Department of Chemistry, University College London, which will commence in September 2024. 

Industrially important functional materials are widely used for a diverse range of applications. Whilst considerable knowledge is gained using a range of characterisation methods, in particular using Synchrotron Radiation techniques, advancing through simulating X-ray absorption spectrum using structures either determined from crystallographic methods or DFT techniques to determine the nature of active and reactive metal centres is critical to obtain structure-function relationships. To address this, the project will develop methods to determine electronic and geometric characteristics through computational modelling methods and use the structures to simulate the X-ray absorption spectrum. Comparing the experimental data with simulated spectra to model the active and reactive species in a catalyst.

You will : 

 Use advanced Synchrotron radiation techniques, specifically X-ray absorption spectroscopy.

 Use computational methods, specifically DFT and associated techniques to determine the optimised structure of a given system and compute X-ray absorption near edge spectra using available software.

 Develop a broad range of computational skills and experience to perform high-quality research at UCL, Johnson Matthey laboratories and at synchrotron facilities.

 Use excellent communication and writing skills to effectively disseminate new understanding obtained during this research

 Uphold the highest standards of EHS and maintain a good safety culture through compliance with Health and Safety standards, procedures, and rules.

The project is sponsored by EPSRC and Johnson Matthey plc (a leading international speciality chemicals company) through an I-Case award. 

The candidates should have, or expect to gain, a good honours degree (first or upper second) in chemistry or physics or materials, ideally including some experience in functional materials, computational modelling techniques and inclination towards experimental measurements of X-ray absorption spectra. Please direct applications and enquiries regarding this project to Prof Gopinathan Sankar (g.sankar@ucl.ac.uk) as soon as possible.Informal inquiries are encouraged. Please note that a suitable applicant will be required to complete MS Form entitled Application for Research: degree Chemistry programme. In addition, it is essential that suitable applicants complete an electronic application form at http://www.ucl.ac.uk/prospective-students/graduate/apply (please select Research degree: Chemistry programme) prior to the application deadline and advise their referees to submit their references as soon as they possibly can. All shortlisted applicants will be invited for the interview no more than 4 weeks after the application deadline.

The interview process will include a short data analysis project and the preparation of a small report to summarise its results. Any admissions queries should be directed to Dr Jadranka Butorac at doctoral.chem@ucl.ac.uk.