Study the catalytic activity of Au/CeO2and Au/TiO2-based materials using first principles calculations and molecular dynamics simulations
計畫名稱：Study the catalytic activity of Au/CeO2and Au/TiO2-based materials using first principles calculations and molecular dynamics simulations
資源需求：First Principles Calculations and Simulations Package: CASTEP and VASP
Study the catalytic activity of Au/CeO2and Au/TiO2-based materials using first principles calculations and molecular dynamics simulations.
A deeper understanding of every fundamental aspect for the catalytic activity of Au/CeO2 and Au/TiO2-based materials is of fundamental importance for the design and development of new catalysts for the applications in CO oxidation, epoxidation, and the water-gas shift reaction. To date, the plane-wave pseudopotential method based on the density functional theory has been widely used in conjunction with the experiments to explore the atomic-scale behavior of the Au nanoparticles on a metal-oxide substrate. This quantum mechanics based approach would allow us to investigate the growth mechanism of Au nanopartocles, the structure of the Au/metal oxides interface, and to calculate the electronic band structures, which can be compared with the experimental data to reasonably account for the phenomena observed in the experiments. Based on the calculation results, we will be able to build up a physical model which can accurately predict and explain the effects of the substrates and the surface defects on the catalytic activity of Au nanoparticles. In addition, this physical model will further assist in guiding the rational design and fabrication of new catalysts which can be applied in the application for future environmental and energy technology.