Development of proxies for catalytic reactions with high-throughput experimentation and large datasets analysis

Description

An opportunity for a 3.5 year PhD position at the University of Liverpool funded by Johnson Matthey on the development of automated discovery of new catalysts for net-zero chemistry.

Wider context: The discovery of new heterogeneous catalysts with enhanced performance requires the detailed study of multiparameter systems in terms of chemical composition and experimental conditions. The recent development of automated methods in chemical synthesis, characterisation and data analysis can accelerate the discovery of new material allowing study of large compositional spaces at relatively short periods of time. Previous work in collaboration with Johnson Matthey led to the development of new catalysts and understanding of their performance by high-throughput experimentation and automated data analysis.

This PhD studentship will combine high throughput experimental methods in the synthesis and characterisation of catalysts with automated methods of large dataset analysis to accelerate the discovery of new heterogeneous catalysts for transformations critical to the net-zero economy, such as methanol synthesis from CO₂ and green hydrogen production. Libraries of catalysts will be prepared following typical reaction methods, such as impregnation and precipitation, which will be implemented using advanced robotic platforms. The characterisation of products will be done in parallel mode using predominantly diffraction, spectroscopy and thermal analysis techniques. These large-scale characterisation measurements will allow the application of data science methods to build models for catalyst performance. This protocol will generate large datasets in short period of time that will be analysed in batch mode to extract structural, compositional and other properties of the materials. The obtained results will be modelled against the catalytic performance (the catalysis tests will be done at Johnson Matthey) of a selected set of catalysts in order to develop a predictive model, which will be further evaluated and refined by catalysis tests on new sets of samples. The proposed approach allows the exploration of large compositional space of catalysts for key catalytic reactions and enables the development of methods and tools that could be implemented to generate proxy protocols for other catalytic reactions of direct interest to Johnson Matthey. As well as obtaining knowledge and experience in materials synthesis, characterisation and data analysis the student will develop skills in teamwork and scientific communication as the researchers within the team work closely together. The position will appeal to candidates with a strong interest in the synthesis of new materials and catalysis, and in the application of data science and automation methods to chemistry.

This is a multi-disciplinary PhD that sits at the interface between Chemistry, Materials Science and Data Science. This project forms part of a larger team including computer scientists working on automated approaches to catalyst discovery. The student will be based in state-of-the-art laboratories in the Materials Innovation Factory (https://www.liverpool.ac.uk/materials-innovation-factory/) at the University of Liverpool, as part of the project they will collaborate closely with researchers of Johnson Matthey.

Qualifications: The candidate should have a degree in Chemistry, Materials Science or a related discipline at the high 2:1 or 1st class level.

For more details: please e-mail Dr Alexandros Katsoulidis a.katsoulidis@liverpool.ac.uk

Applying: https://www.liverpool.ac.uk/study/postgraduate-research/how-to-apply/. Please ensure you quote reference CCPR085, and the project title.