Computation-led materials design for heterogeneous catalytic applications

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    Cardiff University
    United Kingdom
    Formal sciences
    Natural sciences



In this project we propose to investigate the properties of multi-component, earth abundant transition metal oxides (TMOs) when applied to valuable industrial processes (e.g. Hydrogen production). In particular, we will focus on the properties of surface interfaces and defects, both intrinsic and extrinsic, and their effect on the reaction chemistry. [1-3] The investigations will be pursued using state-of-the-art modelling techniques to accurately represent the reaction space for binary and ternary compounds. The knowledge gained will be validated against experimental work from our collaborators, and the outcomes used to design optimal conditions for synthesis and application of novel catalytic materials.

What is funded

This PhD post is open to self funded Home, EU and International students.


We require applicants to have a 2.2 BSc or equivalent to be considered for PhD study.

If English is not your first language that you must fulfil our English Language criteria before the start of your studies. Details of accepted English Language qualifications for admissions can be found here https://www.cardiff.ac.uk/study/international/english-language-requirements/postgraduate

How to Apply

Applicants should apply to the Doctor of Philosophy in Chemistry with a start date of 2020/2021.

In the research proposal section of your application, please specify the project title and supervisors of this project and copy the project description in the text box provided. In the funding section, please select the ‘self-funding’ option and specify that you are applying for the Computation-led materials design for heterogeneous catalytic applications project.



The responsibility for the funding offers published on this website, including the funding description, lies entirely with the publishing institutions. The application is handled uniquely by the employer, who is also fully responsible for the recruitment and selection processes.