Yaoyao Liu

Part IIB Student

Photo of Yaoyao Liu


During his time in the CoMo group, Yaoyao used ab initio and density-functional theory techniques in quantum chemistry to investigate the role of gas-phase aluminium species in the combustion synthesis of titanium dioxide (TiO2) nanoparticles from TiCl4.

Titanium dioxide has broad-ranging applications from food colouring and paint to photocatalysts and self-cleaning windows. Annual production currently exceeds 5 million tons, of which the majority is produced by combustion synthesis in the chloride process. Aluminium chloride (AlCl3) is typically added during this process to promote the formation of rutile, a specific crystalline form of TiO2 that has the best pigment properties. However, the mechanism of aluminium as a rutile promotor in the gas phase (as opposed to Al-doped TiO2 crystals) is poorly understood.

The lowest unoccupied molecular orbital of  aluminium chloride The image to the left shows the lowest unoccupied molecular orbital (LUMO) of AlCl3 as calculated by hybrid DFT (at the B3LYP/6-311+G(d,p) level of theory).

Yaoyao graduated from Trinity College in 2009 to work in the City.

Research Themes

  Theme icon

Contact Details

Address: Department of Chemical Engineering and Biotechnology
University of Cambridge
West Cambridge Site
Philippa Fawcett Drive
Cambridge CB3 0AS
United Kingdom