Catalytic Reaction Mechanisms at the Push of a Button

This project is one of a number that are in competition for funding from the University of Bath URSA competition, for entry in September 2025.

PLEASE BE AWARE: Applications for this project may close earlier than the advertised deadline if a suitable candidate is found. We therefore recommend that you contact the lead supervisor prior to applying and submit your formal application as early as possible.

Overview of the Research:

Kinetic analyses are the foundation of reaction mechanisms that allow us to understand catalytic transformations. This knowledge is essential to optimise reaction parameters and design improved reagents and catalysts in a rational way. However, gathering high quality kinetic data is tedious, and their interpretation can be difficult.

In this project we will merge cutting-edge reaction monitoring techniques with advanced data analysis methods to develop an automated workflow to elucidate complex catalytic reaction mechanisms “at the push of a button”.

Using Bath’s Dynamic Reaction Monitoring (DReaM) Facility, a combination of orthogonal real-time reaction monitoring techniques such as multi-nuclear high resolution FlowNMR, UVvis, and IR/Raman spectroscopies will be used to collect an ensemble of high quality reaction progress data as well as catalyst distribution profiles from a single experiment. This data will be analysed by contemporary methods of RPKA by VTNA using automated analysis, and the results fed into algorithms that can deduce reaction mechanisms from kinetic data to develop a fully automated and highly accurate workflow for mechanistic analysis. Once established, controlled parameter modulation (i.e. temperature or reagent concentrations) during the reaction will be added to explore global reaction kinetics, determine boundary conditions and elucidate deactivation phenomena with a minimum number of experiments.

Reactions of interest are selective catalytic transformations of small to medium-sized molecules of relevance to pharmaceutical fine chemical production. Appropriate model systems will be chosen in collaboration with our industrial partner AstraZeneca who also provide project support and co-supervision, and offer industrial placement opportunities.

Suitable applicants do not need to be an expert in chemical kinetics or multi-technique operando analysis, but a solid understanding of physical chemistry and homogeneous catalysis is required for the project. A methodical approach to research with close attention to detail, an intrinsic interest in reaction mechanisms, a willingness to learn new techniques and a real drive to develop new methods are essential attributes for this PhD.

Project keywords: Homogeneous catalysis, FlowNMR, kinetics, mechanisms, operando spectroscopy

Candidate Requirements:

Applicants should hold, or expect to receive, a First Class or high Upper Second Class UK Honours degree (or the equivalent) in a relevant subject. A master’s level qualification would also be advantageous.

Non-UK applicants must meet the programme’s English language requirement by the application deadline.

External sponsor details :

This project will be co-funded by AstraZeneca and the Institute of Sustainability and Climate Change, subject to contract. AstraZeneca are a strategically important partner who have supported the establishment and development of our £1.3m DReaM Facility since 2016. They have supported our recent bid for a £3.5m expansion of the Facility (which is currently under evaluation by EPSRC). As in previous years AZ have offered numerous in-kind contributions and additional support in the form of joint event organisation, membership on our strategic advisory board, student training via placements, and active input into PhD projects. Our previous joint PhD student did very well and transitioned into a high-level job in industry immediately after their viva. While it is unlikely that contractual agreement can not be reached with AZ the supervisory team has sufficient expertise and resources to carry out the project and supervise the student without the industrial partner if need be, as all specialised equipment and methods are based at Bath and AZ’s role will be to provide industrially relevant challenges, advise on applied (real-world) aspects, and contribute to training and outreach.

Enquiries and Applications:

Informal enquiries are encouraged and should be directed to Dr Ulrich Hintermair: [email protected]

Formal applications should be submitted via the University of Bath’s online application form for a PhD in Chemistry prior to the closing date of this advert.

IMPORTANT:

When completing the application form:

1.      In the Funding your studies section, select ‘University of Bath URSA’ as the studentship for which you are applying.

2.      In the Your PhD project section, quote the project title of this project and the name of the lead supervisor in the appropriate boxes. 

Failure to complete these two steps will cause delays in processing your application and may cause you to miss the deadline.

More information about applying for a PhD at Bath may be found on our website.

Equality, Diversity and Inclusion:

We value a diverse research environment and aim to be an inclusive university, where difference is celebrated and respected. We welcome and encourage applications from under-represented groups.

If you have circumstances that you feel we should be aware of that have affected your educational attainment, then please feel free to tell us about it in your application form. The best way to do this is a short paragraph at the end of your personal statement.