Structure and stability of oxyfluorides and oxychlorides and their relations to catalytic activities in oil refining reactions

In this project, we will apply computer simulation methods to design stable metal oxyfluoride compounds that can potentially be used as catalysts in petroleum refining process. We will overcome the bottleneck of identifying the stable compounds without experiment inputs by improving and employing automatic crystal structure search based on density functional theory (DFT) total energy and geometry relaxation calculations. The general propensity of forming stable metal oxyfluorides will be investigated and the structure-property relations with varying compositions (O:F ratio) will be explored. Furthermore, the effect of mixing F to the catalytic activities in several petroleum refining reactions will be studied.