Theoretico-experimental investigation of modified silicates with catalytic potential for biomass conversion, adsorption and photocatalysis.

• Grant number: 23/09485-9
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• Start date: July 01, 2024
• End date: June 30, 2026
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Heloise de Oliveira Pastore
• Grantee: Bruna Nádia Neves da Silva
• Host Institution: Instituto de Química (IQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil

Abstract

Due to environmental concerns in the production of derivatives from fossil fuels, thereis an increasing industrial use of biomass, which is composed of cleaner energy sources, bythe use of heterogeneous catalysis. In addition, there is also a concern in the ways of capturingand transforming polluting gases into products derived through the photocatalysis process.Thus, the modified catalysts are widely investigated to meet industrial demands in the use ofrenewable energy sources and low carbon emissions. In this context, the current projectproposes to evaluate, using computer simulations by DFT calculations, a set ofaluminosilicates (H-[Al]-RUB-18 and H-[Al]-magadiites) and modified molecular sieves (Na-EVTS-10) as potential catalysts on an industrial scale. For aluminosilicates, the physico-chemical properties will be analyzed in the adsorption of probe molecules in anhydrous andhydrated environments, in order to identify the acidity of the materials in comparison withconventional catalysts and with anhydrous reaction conditions. Then, the catalysts will beused to simulate the heterogeneous catalysis of ethylene and diethyl ether production fromethanol, industrially known biomass conversion reaction. In the case of Na-ETS-10 molecularsieve, the structures substituted with vanadium (Na-EV(IV)TS-10 and Na-EV(IV/V)TS-10) will bemodeled in some Ti/V ratios, and then the electronic gap calculation will be evaluated inorder to identify promising structures for applications in photocatalysis. Along with thesynthesis and experimental characterization, the project is described in lines of materials,where each line will contribute with the main processes of scientific-technological interest.