Dynamical pathways for the interaction of O2, H2O, CH4, and CO2 with a-alumina surfaces: Density functional tight-binding calculations

F. J. Dominguez-Gutierrez, Amil Aligayev, Wenyi Huo +3

In this study, we investigated the physisorption mechanisms of O2, H2O, CH4, and CO2 molecules on alumina and their effect on electronic properties. We employed quantum-classical m…