Investigation of piezo- and ferroelectric catalysts using atomistic methods

Institute: King’s College London
Supervisor: Chiara Gattinoni
Closing date: Applications open all year round


About the Project

Project Description

In this project we will investigate the catalytic properties of selected piezo- and ferroelectric nanomaterials for water splitting. Recent experimental work [1,2] shows that these materials are excellent catalysts under the application of cyclic strain, however which materials properties lead to the best results is still under debate.

You will investigate how different electronic and structural properties of piezo- and ferroelectric oxide surfaces affect their ability of dissociate water and promote the production of H2 molecules. You will use a combination of density functional theory, machine learning and classical molecular dynamics to identify the best performing piezo- and ferroelectric oxides for strain-driven catalysis.

The project is based at King’s College London’s Theory and Simulation of Condensed Matter (TSCM) physics group (baased in central London), in the research groups of Dr. Chiara Gattinoni. Candidates should have a keen interest in computational materials science, and in interdisciplinary science spanning physics, chemistry and engineering. Experience of scientific programming is required, as well as being keen to work in a team.

Applicants are expected to have a masters-level degree, or are awaiting its award, in a relevant area (Theoretical/Computational Physics or Chemistry). Both UK (home) and overseas students will be considered, with international student fees covered by the funding. For more details on the project feel free to contact Dr. Chiara Gattinoni (, with a brief CV. Start date: October 2024.

Application Procedure

To be considered for the position candidates must apply via King’s Apply online application system. Details are available at:

Please indicate your desired supervisor (Gattinoni) and quote research group (TSCM) in your application and all correspondence.

The selection process will involve a pre-selection on documents, if selected this will be followed by an invitation to an interview. If successful at the interview, an offer will be provided in due time.

Funding Notes

Funding is available for 3.5 years and covers tuition fees and a tax-free stipend of approximately £20,622 per annum with possible inflationary increases after the first year. Funding is open to students worldwide. Please note that costs for the visa and health surcharge are not covered.


1 Kim et al., Adv. Mat., 34, 2110612 (2022)
2 Starr et al., Sci. Rep., 3, 2160 (2013)