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Solid-State Molecular Organometallic Chemistry of Methane, Ethane and Propane. (EPS2022/01)

   School of Engineering & Physical Sciences

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  Prof S A Macgregor  No more applications being accepted  Competition Funded PhD Project (UK Students Only)

About the Project

The project will use computational methods to design new solid-state organometallic catalysts for the selective, low-energy valorisation of light alkanes (methane, ethane or propane). These alkanes are among the very poorest and least reactive ligands; however, they represent abundant feedstocks that are currently under-utilised in chemical manufacturing.  In previous work we have shown that, once bound, the C-H activation of these simple alkanes is accessible; however the overall barrier to this process become prohibitive when the pre-equilibrium associated with the initial alkane binding at the metal centre is factored in. This is often due to competition with other stronger ligands (e.g. solvent molecules). By working in the solid state the hypothesis is that this pre-equilibrium can be biased towards alkane binding, and that this will lower the overall barrier for C-H activation. This then opens the way to further alkane functionalization reactivity, e.g. dehydrogenation or hydromethylation. The project will use computational methods to understand and exploit the relationships between metal coordination sphere and the supporting crystalline microenvironment to bias productive alkane binding at the metal-centre. This will in turn offer new opportunities to study the reactivity and potential in catalysis of these light alkanes. Ultimately the aim is to facilitate the efficient carbon-management of fossil- or bio-derived alkanes beyond their simple calorific use.

The project will be performed in collaboration with the Weller group at the University of York who will perform parallel experimental studies, while the work at Heriot-Watt will be purely computational in nature.

How to Apply

1. Important Information before you Apply

When applying through the Heriot-Watt on-line system please ensure you provide the following information:

(a) in ‘Study Option’

You will need to select ‘Edinburgh’ and ‘Postgraduate Research’. ‘Programme’ presents you with a drop-down menu. Choose Chemistry PhD, Physics PhD, Chemical Engineering PhD, Mechanical Engineering PhD, Bio-science & Bio-Engineering PhD or Electrical PhD as appropriate and select September 2022 for study option (this can be updated at a later date if required)

(b) in ‘Research Project Information’

You will be provided with a free text box for details of your research project. Enter Title and Reference number of the project for which you are applying and also enter the potential supervisor’s name.

This information will greatly assist us in tracking your application.

Funding Notes

There are a number of scholarships available which offer funding from between 3 and 3.5 years at an average stipend rate of £15,000 per year.


1. A Series of Crystallographically Characterized Linear and Branched σ-Alkane Complexes of Rhodium: From Propane to 3-Methylpentane. A. J. Bukvic, A. L. Burnage, G. J. Tizzard, A. J. Martínez-Martínez, A. I. McKay, N. H. Rees, B. E. Tegner, T. Krämer, H. Fish, M. R. Warren, S. J. Coles, S. A. Macgregor and A. S. Weller J. Am. Chem. Soc., 2021, 143, 5106-5120, DOI: 10.1021/jacs.1c00738
2. Room Temperature Acceptorless Alkane Dehydrogenation from Molecular σ-Alkane Complexes. A. I. McKay, A. J. Bukvic, B. E. Tegner, A L. Burnage, A. J. Martínez-Martínez, N. H. Rees, S. A. Macgregor, and A. S. Weller J. Am. Chem. Soc., 2019, 141, 11700-11712, DOI: 10.1021/jacs.9b05577
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