| Abstrak/Abstract |
Numerous studies on the adsorption and dissociation of water molecules on α-alumina surfaces, both experimentally and theoretically, have been presented within decades; however, the dynamical properties of the water at the solid-liquid interface are still a challenging problem. To explain the dynamics of the adsorption and dissociation of water molecules on α-alumina surfaces, mainly (11-20) and (1-102) faces, a 2d DFTB/MM MD study has been carried out. In this study, we used the same approach previously applied to the (0001) α-alumina surface. During the 100 ps of simulation time, for (11-20) α-alumina surface, up to 1.93 OH groups per nm2 were formed. In comparison, (1-102) α-alumina surface showed higher reactivity with a formation rate of up to 5.0 OH groups per nm2. Whereas only 2.1 OH groups per nm2 were formed on (0001) ) α-alumina. The formation of OH groups in (11-20) and (1-102) α-alumina surface was occurred since the equilibration step and continued during the sampling step. Because these three surfaces have been studied using a similar approach, it is straightforward to conclude that (1-102) α-alumina surface has most reactive with the water. |
