PhD in Chemistry: Modelling Approaches to p-Xylene Oxidation Catalysis

Outline

This is a collaborative project with industry that seeks to use computational modelling methods to gain deeper insights into what is globally one of the most important petrochemical processes.

Our overall aim is to complete the first computational modelling study of the reaction conditions for oxidation of p-Xylene, and through this to better define the catalytically relevant species and mechanism of the process. Specific objectives are:

- To identify the structure and redox coupling of the Co-Mn-Br catalyst under operating conditions

- To define the chemical interactions between reagents (p-Xylene, p-toluic acid) and catalyst

- To elucidate how changes in solvent conditions and catalyst composition affect productivity

These aims will be pursued using a range of computational simulations for catalysts, reactants and solvents, in order to evaluate redox coupling and reaction barriers; to accurately reproduce experimental conditions, it will be also necessary to perform extensive dynamical simulations with a combination of canonical (NVT) and isothermal-isobaric (NPT) configurations. Molecular dynamics offers insight into the coordination of reactants, solvents and catalysts at operating conditions, as well as providing a facile approach for investigating previously unsampled chemical space (e.g. alternative reaction pathways). The simulation results will be coupled with the experimental work of our collaborators to provide unparalleled insight.

What is funded

Tuition fees and standard RCUK stipend (£15,009 in 2019/20).

This studentship is open to Home, EU or Overseas Candidates.

However, Overseas candidates should note that they will be required to cover the difference between Home and Overseas tuition fees each year.

Duration

The funding is for 3.5 years.

Eligibility

You must hold (or expect to hold) a chemistry degree at the 2:1 level or higher. Experience in computational chemistry and catalysis would be a significant advantage but are not a pre-requisite since full training will be provided.

How to apply

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

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 ’I will be applying for a scholarship/grant’ and specify that you are applying for advertised funding from PhD in Chemistry: Modelling Approaches to p-Xylene Oxidation Catalysis.