Project title: First‐principles simulations of oxide nanoparticles under negative pressure for water splitting
Supervisors: Prof. Peter Haynes and Prof. Carla Molteni
Recent work has shown a method to obtain negative pressure in perovskite materials, such as PbTiO3 nanowires, to enhance the ferroelectric properties by creating free‐standing core‐shell nanoparticles, where the core material is held in tension by the shell as a result of a structural transformation of the core material from a lower‐density crystal structure to a denser phase. This method shows a simple route to obtain hydrostatic tensile stress in materials, which was regarded as unachievable in the past. Inspired by this method, a straightforward idea is to explore the scope for application to a wide range of oxides through first- and second-principles calculations. We will begin with titanium dioxide in the rutile structure, whose structure is quite simple, and whose properties may be enhanced through strain with potential applications for photocatalytic water splitting and water purification.