Development and application of first-principles simulation tools for interpretation of spectro-electrochemical experiments on renewable-energy and sustainable chemistry interfaces


Development of improved, scalable electrocatalysts for sustainable chemistry applications (CO2 recycling, H2 fuel production, etc) and energy storage requires understanding and eventual control of reaction mechanisms. The access to time- and voltage-resolved interface-specific insights into reaction intermediates at low concentrations makes the surface sensitive laser technique ‘Vibrational Sum Frequency Generation’ (VSFG) one of the most exciting spectro-electrochemical approaches, whose potential for fundamental research in sustainable electrochemistry has only recently started to be exploited, also by the studentship’s supervisors [1].

In spite of rapidly growing interest across the spectro-electrochemistry community, widespread use of VSFG for electrified interfaces remains hindered by both challenges in the experimental set-ups, and by the lack of direct, simulation-assisted interpretation for VSFG-spectra of complex and dynamic electrode-electrolyte interfaces beyond the reach of Quantum Chemistry approaches for isolated or solvent-phase molecules. This PhD is an opportunity to join a team of scientists tackling both these problems, focussing on the latter.

This studentship sits at the confluence of two major experimental and software initiatives on spectro-electrochemical methods (VSFG included) between the University of Liverpool, the Central Laser Facility (CLF [2]) of the Science and Technology Facilities Council (STFC), and STFC’s Scientific Computing Department (SCD [3]). It will combine A: training in and execution of Density Functional Theory (DFT) based research in support of spectro-electrochemical research in electrified interface for sustainable energy applications (molecular electro-catalysts for CO2 recycling and H2 generation) with B: method and (MPI/OMP and/or CPU-GPU parallel FORTRAN) software development at the cutting edge of the field of DFT-based VSFG simulation.

The balance of training activities will be tailored to the selected student’s skills, inclinations and long-term career ambitions. The simulation and software activities will be carried out within the Theoretical and Computational Physics Group (TCPG [4]) at SCD (Rutherford Appleton Laboratory, Oxfordshire). The TCPG is an international, family friendly, diverse group who have played a central role in many ground-breaking UK code development projects including CASTEP, CRYSTAL, ONETEP, Wannier90, and QUESTAAL. We are active in a large number of diverse scientific projects and collaborations with the UK and overseas, and also work in direct collaboration with the STFC large experimental Facilities (Diamond Light Source and ISIS neutron and muon source, in addition to the CLF).

The studentship will mirror ongoing relevant experimental and software-development activities at the Stephenson Institute for Renewable Energy/University of Liverpool, CLF and SCD. As a result, as PhD student, you will join an exciting software and research team-effort on spectro-electrochemistry for sustainable energy applications. Given the strong theory and method development focus of the studentship, initial (at least 2-years) presence at SCD is strongly preferred, although some flexibility can be provided for candidates interested in a Liverpool location. Frequent direct contact between the partners involved as well as relevant stakeholders (e.g. CASTEP and ONETEP developers groups) will occur.

The selected PhD candidate will become a visiting scientist at the SCD-STFC and be within CoSeC, the Computational Science Centre for Research Communities [5]. CoSeC supports the advancement of scientific research by developing and strengthening software to analyse and solve increasingly complex problems in multiple disciplines - physics, chemistry, life sciences, engineering, and more. Today CoSeC supports 20 research communities organized in Collaborative Computational Projects (CCPs) and high end computing (HEC) consortia. The most relevant community for this role are the UKCP, CCP9 and MCC consortia who broadly specialise in the development and application of simulation methods for materials physics and chemistry.

The project is open to students with a minimum 2:1 (or equivalent) degree in Chemistry, Physics, Materials Science, Computer Science or related disciplines. The project will appeal to students with interests in development and application of software and high performance computing tools for interpretation spectro-electrochemistry measurements and fundamental research in renewable energy and sustainable chemistry.

Upon completion of the PhD, and pending separate open SCD-STFC screening-process, the selected candidate, who will have demonstrated the development of substantial theory and software skills, will be considered for permanent employment at SCD-STFC.

Applications should be made as soon as possible but no later than 01/04/23.

Informal enquiries should be addressed to Prof Alex Cowan (, Dr Paul Donaldson ( and Dr Gilberto Teobaldi (

Please ensure you quote reference number CCPR081 in your on application.


Open to UK applicants

Funding information

Funded studentship

The award will cover fees and an annual stipend at the EPSRC-DTP rate (currently £17,668 p.a.) for a period of 3.5 years