This project aims to build a collaborative network focused on the capture and conversion of CO2 through experimental and theoretical studies in the field of catalysis, catalyst design and intensification of Law Suit.

And in this way, we combine efforts to promote the development of sustainable solutions that help Brazil to fulfill its goals in the Paris Agreement with the objective of mitigating global warming, as well as supporting the provision of ecosystem services, encouraging social well-being and support the development of public policy.

The goal of this project is to develop different tailor-made catalysts for processes to address the transformation of CO2 into other valuable chemical products. For that purpose, we conceived a strategy base on two major work-packages:

• WP1 – Develop a highly selective process to convert CO2-to-ethanol under and below the critical point.
• WP2 – Develop different catalytic strategies to convert the CO2-derived ethanol into valuable chemicals.

The core of the two activities relies on the development of highly selective catalysts for each reaction step that lead not only to the transformation of CO2 to higher alcohols, we will focus on ethanol, but also to the particular conversion of the later into different products, such as monomers.

To address this issue, we conceived a strategy based on molecular design and catalyst engineering to bring together all individual and fundamental reaction steps involved in both CO2 end ethanol transformations. To carry out this idea, a correlation between kinetics, thermodynamics, and catalytic surface should be established. Thus, different in situ characterization techniques (e.g. DRIFTS, XRD, XPS, and XAS) will be pursued to elucidate not only critical mechanistic steps but also to evaluate molecular changes on catalytic sites during each reaction step.

Nevertheless, due to the complexity of these reaction mechanisms, we will use a computational approach not only to understand these mechanisms but also to propose novel catalysts based on data-driven and perceptive immersive methods. To accomplish this, we propose a multiscale investigation approach that will span from atomic-scale electronic effects to the transport phenomena in reactors.

These multiscale methods will be combined with data analytics to build a database with the experimental and theoretical. This database will be employed to train models to discover new catalysts with improved yield of the desired products and to enable the creation of the fluid-material interactive design laboratory.

The success of this strategy hangs on the implementation of a multidisciplinary approach that integrates the pieces of knowledge and expertise of all team members. Moreover, this project is also part of the Carbon Capture Utilization (CCU) program and therefore the expected results to be generated in this project will be a major asset for the knowledge transfer among the different projects held by this program.