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(A*STAR) A Computational and Experimental Approach to the Design of New Hydrogenation Catalysts

Department of Chemistry

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Prof N Kaltsoyannis , Dr J Skelton No more applications being accepted Competition Funded PhD Project (Students Worldwide)

About the Project

Hydrogenation reactions (reactions of molecular hydrogen (H2) with other compounds or elements) are highly important industrial processes which play a key role in producing active pharmaceutical ingredients and fine chemicals. Hydrogenation reactions typically require catalysts, with palladium (Pd) being one of the most commonly employed. However, Pd is very expensive, and it is therefore desirable to find alternatives that retain or improve upon its performance but at reduced cost. In this project, a combination of computational and experimental approaches will be applied to study an important exemplar reaction - the hydrogenation of nitrobenzene over Pd-based catalysts - aiming to establish a fundamental understanding of the reaction mechanism and thus to design new hydrogenation catalysts.

You will begin your PhD at the Department of Chemistry at The University of Manchester, learning computational modelling techniques based on density functional theory. You will use these methods to study the Pd-catalysed hydrogenation of nitrobenzene and evaluate alternative (cheaper) metals such as Ni, Cu, Ag and Au. In years 2 and 3 you will join the A*STAR Institute of Chemical and Engineering Sciences in Singapore to explore experimentally the synthesis of new hydrogenation catalysts, informed by the results of the computational work carried out in Manchester, which will continue alongside the experimental work. In your final year you will return to Manchester to conduct further calculations in support of your experimental measurements and to complete your PhD, at the end of which you will have acquired a highly valuable skill set from your combined computational and experimental research experience.

Entry Requirements:

Applicants must have obtained, or be about to obtain, at least an upper second class honours degree or the equivalent qualification gained outside the UK, in an appropriate area of science, engineering or technology.

UK applicants interested in this project should make direct contact with the Principal Supervisor to arrange to discuss the project further as soon as possible. International applicants (including EU nationals) must ensure they meet the academic eligibility criteria (including English Language) as outlined before contacting potential supervisors to express an interest in their project. Eligibility can be checked via the University Country Specific information page ( 

Some restrictions apply to applicants from certain Asian countries. In general, students from Europe, the Americas, Africa, Australia, New Zealand, Korea and Japan are eligible to apply for the programme. Unfortunately, we cannot accept applications from south-east Asian countries such as Singapore, China and Malaysia.

If your country is not listed you must contact the Doctoral Academy Admissions Team providing a detailed CV (to include academic qualifications – stating degree classification(s) and dates awarded) and relevant transcripts. 

Following the review of your qualifications and with support from potential supervisor(s), you will be informed whether you can submit a formal online application.

Equality, diversity and inclusion is fundamental to the success of The University of Manchester and is at the heart of all of our activities. The full Equality, diversity and inclusion statement can be found on the website

Funding Notes

Funding covers tuition fees (UKRI rate) and stipend for four years. The University of Manchester aims to support the most outstanding applicants from outside the UK. We are able to offer a limited number of scholarships that will enable full studentships to be awarded to international applicants. These full studentships will only be awarded to exceptional quality candidates, due to the competitive nature of this scheme. Candidates will be required to split their time between Manchester and Singapore, as outlined on


‘Oxygen vacancy formation and water adsorption on reduced AnO2 {111}, {110} and {100} surfaces (An = U, Pu); a computational study’ by J. P. W. Wellington, B. E. Tegner, J. Collard, A. Kerridge and N. Kaltsoyannis. Journal of Physical Chemistry C 122 (2018) 7149.
‘DFT + U study of U1-yAnyO2-x (An = Np, Pu, Am and Cm) {111}, {110} and {100} surfaces’ by J.-L. Chen and N. Kaltsoyannis. Applied Surface Science 537 (2021) 147972.
‘Promoting effect of Ge on Pt-based catalysts for dehydrogenation of propane to propylene’ by S. Rimaza, L. Chen, S. Kawi and A. Borgna. Applied Catalysis A, General 588 (2019) 117266.
‘The role of metal-support interaction for CO-free hydrogen from low temperature ethanol steam reforming on Rh-Fe catalysts’ by C. K. S. Choong, L. Chen, Y. Du, M. Schreyer, S. W. D. Ong, C. K. Poh, L. Hong and A. Borgna. Physical Chemistry Chemical Physics 19 (2017) 4199.
‘Shining Light on Growth-Dependent Surface Chemistry of Organic Crystals: A Polarized Raman Spectroscopic and Computational Study of Aspirin’ by A. R. Pallipurath, J. M. Skelton, A. Erxleben, and P. McArdle. Crystal Growth & Design 19 (2019) 1288.

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