Methane activation on zirconia oxides nanoclusters

• Grant number: 20/05337-7
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: August 01, 2020
• End date: July 31, 2022
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Juarez Lopes Ferreira da Silva
• Grantee: Isabelle Leão Gomes
• Host Institution: Instituto de Química de São Carlos (IQSC). Universidade de São Paulo (USP). São Carlos , SP, Brazil
• Company: Universidade de São Paulo (USP). Instituto de Química de São Carlos (IQSC)
• Associated research grant: 17/11631-2 - CINE: computational materials design based on atomistic simulations, meso-scale, multi-physics, and artificial intelligence for energy applications, AP.PCPE

Abstract

The advancement of the industry and the increase of energy consumption, have been pushed the search for new materials and energy sources, which has increased over the years, starting with the combustion of wood and coal towards the use of oil and its associates for the production of electricity. Among those associates, Natural Gas is one of the most used, since it is an extremely versatile industrial gas that has about 90 of methane (CH4) on its composition. This small hydrocarbon is one of the main aggravating factors of the Greenhouse Effect, therefore, the conversion of methane into other high-value chemicals would satisfy the needs of the industrial world, but also be a "greener" alternative to the environmental issues. Methanol is one of the best commodities to be yielded by methane conversion, since is commonly used as feedstock in a broad of industrial fields, i.e., participating in the production of formaldehyde, adhesives, solvents, floors, coatings, and biodiesel. However, the conversion of methane into methanol is not simple due to some features of \ce{CH4} molecule, i.e., tetrahedral symmetry, high pKa, high C-H dissociation energy. For this reason, the search for new materials as catalysts to facilitate this conversion has been carried out with great prominence. Thus, zirconium oxide (ZrO2)n has been showing a potential catalyst for methane into methanol conversion, in reason of its enhanced electrical and catalytic properties. In this context, in this work, we propose an ab initio DFT investigation to elucidate the conversion and activation of methane into methanol on zirconium oxide (ZrO2)10. (AU)