(706e) Thermodynamic Assessment of Innovative Routes for Acrylic Acid Production from Carbon Dioxide

Greenhouse gases emission has been in the spotlight recently and there is a great effort to develop techniques aiming to mitigate them. Several solutions have been developed to mitigate CO₂ emissions in order to minimize climate effects and achieve environmental sustainability. One of the alternatives is Carbon Capture Utilization (CCU) through the conversion of carbon dioxide into higher added value products. Acrylic acid is a chemical commodity widely used in the polymer industry for example in the production of resins, water-based paints, paper coating, finishing and impregnating materials, adhesives and textiles. The conventional route of obtaining acrylic acid, through the partial oxidation of propene, generates CO₂ as by-product in its competitive reactions, contributing directly to the emission of greenhouse gases and indirectly also in the production of steam for the reaction besides other utilities in the phase of separation. As an alternative to oxidative processes, the carboxylation of unsaturated hydrocarbons using primary carbon as feedstock has received much attention. Among these carboxylation processes, the production of acrylates through the addition of ethylene and CO₂ is a challenge and is considered one of the "dream reactions" in catalysis. Another possible route is the use of acetylene which is more reactive than ethylene. The study will consist of searching data in the literature such as enthalpy, entropy and Gibbs energy of formation of the compounds (reagents and products) and the reaction itself and its variations with temperature. In the absence of literature data, the semi-empirical method will be used to estimate the energies based on molecular optimizations for reagents and products involved in the reaction.The study will consist of searching data in the literature such as enthalpy, entropy and Gibbs energy of formation of the compounds involved in the chemical reaction (reagents, products and intermediates) and use semi-empirical method to estimate the energies based on molecular optimizations, when those data are no available.