Theoretical studies on structure and dynamics of anatase TiO2 (101)/ H2SO4/H2O interface in the early stage of titania sulfation

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 find 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 catalyst

Proceedings of the 3rd International Conference on Community Engagement and Education for Sustainable Development

This proceeding contains articles on the various ideas of the academic community presented at The 3rd International Conference on Community Engagement and Education for Sustainable Development (ICCEESD 2022) organized by the Universitas Gadjah Mada, Indonesia on 7th-8th December 2022.  ICCEESD is a biannual forum for sharing, benchmarking, and discussing HEI’s activities in developing Education for Sustainable Development towards community engagement. Education for Sustainability as a teaching strategy for resolving community challenges through formal, informal, or non-formal education is expected to benefit from various community service best practices by academics, researchers, and students. The 3rd ICCEESD has “Strengthening Education for Sustainability Towards Better Community Engagement” as its theme this year. It is expected that the 3rd ICCEESD will provide a forum for the presenters and participants to exchange best practices, policies, and conceptual implementation of Education for Sustainability towards better community engagement and explore ideas to address community needs.  Conference Title: 3rd International Conference on Community Engagement and Education for Sustainable DevelopmentConference Theme: Strengthening Education for Sustainability Towards Better Community EngagementConference Acronyms: ICCEESD 2022Conference Date: 7th-8th December 2022Conference Location: Grand Rohan Jogja Yogyakarta, IndonesiaConference Organizer: Universitas Gadjah Mada, Indonesi