Rational Catalyst Design for Selective Hydrogenation

Selective hydrogenations of alkynes represent key reactions for several industrial processes that lie at the heart of process, pharmaceutical and fine chemical industry. These reactions are usually carried out in batch processes in the presence of supported Pd-based catalysts modified with the addition of lead. The presence of this toxic element strongly limits the sustainability of these processes. Furthermore, the need of energy savings led, in the past decade, to a growing interest in new technologies for Process Intensification. For these reasons, new reactor solutions and new catalysts need to be further investigated in order to reduce the energy consumption and to establish safe and environment-friendly process solutions.

The goal of this project is to rationally design and characterize novel catalysts and engineering solutions for the selective hydrogenation of alkynes. The project will involve experimental and computational activities with the aim of understanding the properties that affect the performance of the catalysts and develop predictive mechanistic models. Typical industrial catalysts are based on Pd with their activity and selectivity dramatically affected by the presence of promoters or supporting oxides. Generally, the nature of the active sites in such catalytic systems is not known, owing to their structural complexity (multiple components, formation of alloys). The development of microkinetic models, consisting of a detailed reaction networks and a comprehensive set of theoretically calculated kinetic parameters, can facilitate, and accelerate catalyst design efforts via reaction pathway elucidation and catalyst performance assessment. The developed models will be experimentally validated for a wide range of reactants, operating conditions, active site structures and reactor configurations. Further extensions of the project will involve the optimal design of structured reactors for continuous hydrogenations in prospect of Process Intensification.

This is a multidisciplinary project involving reaction engineering and first-principle kinetic analyses. The successful candidate will benefit from a top-level research environment, as well as acquire skills at the interface between catalysis and reaction engineering. We will offer advanced trainings on microkinetic modelling and DFT software (e.g. VASP, CASTEP, Gaussian09).

The applicant will join a vibrant and well-established research group that is interested in the discovery and design of novel catalytic materials that address fundamental challenges in the chemical, environmental and energy landscape. 

Computational modelling is currently in high demand in both industry and academia. The area of catalytic applications of MOFs has been growing during the past years to become one of the most prospective technology in the fields of chemical synthesis and reaction engineering.

The successful student will have access to the University of Sheffield laboratories and High Performance Computing (HPC) clusters (ShARC and Bessemer). Our group has access to VASP, CASTEP and Gaussian09 for quantum calculations, NetGen and RMG for kinetic network generation. The necessary laboratory and computational infrastructure will be available for the duration of the proposed fellowship.

Please see this link for information on how to apply: https://www.sheffield.ac.uk/cbe/postgraduate/phd/how-apply. Please include the name of your proposed supervisor and the title of the PhD project within your application.

The ideal candidate will have a 1st class or 2nd upper class degree in chemical engineering, process engineering, chemistry, industrial chemistry, material sciences or related disciplines, experience in cross-disciplinary work, excellent laboratory and computational skills and a hands-on approach to problem solving. The successful candidate will benefit from a top-level research environment, as well as acquire skills at the interface between catalysis and reaction engineering, that are in high demand in both industry and academia. We are looking for highly motivated, committed, and creative individuals, able to work in a team and with excellent communication skills. If English is not your first language then you must have an International English Language Testing System (IELTS) average of 6.5 or above with at least 6.0 in each component, or equivalent. Please see this link for further information: https://www.sheffield.ac.uk/postgraduate/phd/apply/english-language.