Computational Materials Chemistry - Investigating cobalt and cobalt oxide nano-particles and their catalytic potential

The Cardiff Catalysis Institute within the Cardiff School of Chemistry has a major programme in the field of catalytic science which now makes extensive use of computational modelling techniques.

This studentship is to work with Professor Nora de Leeuw (http://www.cardiff.ac.uk/people/view/84734-de-leeuw-nora) in the field of computational materials chemistry. The studentship will commence on the 1st of October 2016 or as soon as possible thereafter and is open to applications from UK and EU nationals.

Project Description: Cobalt is a material with interesting magnetic properties and potential catalytic applications. This research proposal aims to develop robust computational models to provide quantitative insight at the atomic level into the structures, physico-chemical and magnetic properties of cobalt and cobalt oxide nano-particles and their catalytic potential. The research will focus on a number of areas: (i) The effect of surfactants on nano-particle growth and self-assembly; (ii) Surface oxidation and oxygen diffusion; (iii) The formation of core-shell nano-particles; (iv) Surface reactivity and the effect of the magnetic properties on catalytic pathways and mechanisms.

The computational research carried out in Cardiff University will be closely linked to the work by our experimental collaborators in Paris and Cape Town and the students will have the opportunity to spend time working with colleagues in South Africa as part of a prestigious UK/South Africa PhD exchange programme under the Newton initiative.

Supervisor: Prof Nora de Leeuw

Start date: 1 October 2016

Academic criteria: Eligible candidates should have, or expect to obtain, a degree in Chemistry, Materials Science, Physics, or a closely related discipline. Highly motivated and dedicated students will gain a thorough training in computational chemistry and materials science and be rewarded with a highly stimulating project that will help shape the future of this exciting research field.

The deadline for applications is 31st July 2016.
Applications will be evaluated on an ongoing basis until the position is filled and applicants should therefore apply as soon as possible.
Cardiff University reserves the right to close applications early should sufficient applications be received.