ACADSTAFF UGM
| Title | : | Theoretical studies on structure and dynamics of anatase TiO2 (101)/H2SO4/H2O interface in the early stage of titania sulfation |
| Author | : |
DEBI NUR AFIFAH (1) LALA ADETIA MARLINA (2) Dr. Aulia Sukma Hutama, S.Si., M.Si. (3) Prof. Dr. rer. nat. Karna Wijaya, M.Eng. (4) |
| Date | : | 22 2022 |
| Keyword | : | Sulfated titania ,Interfaces system,Bisulfate ion ,Superacid catalysts ,SCC-DFTB, MD Sulfated titania ,Interfaces system,Bisulfate ion ,Superacid catalysts ,SCC-DFTB, MD |
| Abstract | : | This work provides a molecular-level insight into the structural and dynamical processes of H2SO4/H2O molecules on anatase TiO2 (101) surface using the self-consistent-charge density-functional tight-binding molecular dynamics (SCC-DFTB/MD) method. The structural simulation model has been carried out at a constant temperature of 298.15 K for 20 ps. The integration algorithm used is velocity−verlet with Berendsen thermostat as a temperature controller. As a result, we fnd that radial distribution function (RDF) analyses exhibit the Ti5c-Os bond showing the highest peak at a distance of 2.02 Å, while the Ti-Ow bond is located at a distance of 2.1 Å. In the analysis of the number of bonds adsorbed on the surface of the titania, it was found that two bonds for Ti-Os and nine bonds for Ti-Ow were observed at the simulation time up to 20 ps. The proposed mechanism of sulfated titania formation is revealed via DFTB calculations. The obtained results suggest that the TiO2 surface is activated at Bronsted acid sites on the metal surface (Ot –Hs). Subsequently, the bisulfate ion is formed when a proton (H+) is lost from a deprotonated sulfuric acid molecule. Furthermore, this work is expected to give some light on the mechanism of sulfated titania formation and may provide some insights into the mechanisms of other superacid catalysts. |
| Group of Knowledge | : | Kimia |
| Original Language | : | English |
| Level | : | Internasional |
| Status | : |
Published
|
| No | Title | Action |
|---|