First principles modelling and electron microscopy of polar oxide surfaces

Department of Physics, University of York

Supervisors: Dr. Vlado Lazarov and Dr. Keith McKenna

Metal oxide materials find numerous applications as catalytic materials in emerging energy technologies such solar hydrogen production, fuel cells and CO2 reduction/conversion. It is well established that the most active metal-oxide surfaces are not the perfect ones, but those that have a high number of defect sites and surface atoms of low coordination. Polar oxide surfaces (those with an electric dipole moment in the repeat unit normal to their surfaces) have an inherently high surface energy and unique surface electronic structure making them prime candidates for developing new heterogeneous catalysts.

In order to fully exploit the potential of polar-oxide systems this project aims to address the atomic structure, electronic properties and chemical properties of polar-oxide systems using a combination of first principles theoretical modelling (e.g. density functional theory) and atomic resolution transmission electron microscopy. You will aim to understand how to tailor the atomic structure of polar-oxide surfaces and polar-oxide/metal nanoparticle interfaces and investigate the interaction of polar oxides surfaces with gas atmospheres, e.g. with CO, CO2, H2, and H2O vapour. Understanding these interactions through direct correlation of the atomic structure of the surfaces and their functionality at elevated temperatures is key for utilising polar surfaces for catalytic reactions.

This project provides a unique opportunity to become skilled in both theoretical materials modelling and experimental electron microscopy and address critical issues for energy materials applications. The balance between the theory and experiment elements can be adjusted according to the experience and interests of the successful candidate. Applicants with interest in both experiment and theory are particularly encouraged to apply.

The project will provide funding for three years starting ~1st October 2016. This includes a tax-free stipend covering UK tuition fees and living expenses at the standard EPSRC rate (commencing at ~£14,296 per year). Applicants must be in possession of (or expecting to obtain) a first class or upper-second class degree (or equivalent) in Physics or other cognate discipline before the start of the PhD.

Informal enquiries can be made via email to Dr. Vlado Lazarov ([email protected]) and Dr. Keith McKenna ([email protected]) and applications will be considered until the position is filled.