Project description
Turning CO2 into plastic in a single step
The conversion of CO2 into polyethylene, the most common plastic, can help offset the atmospheric emissions that contribute to global warming. Polyethylene is not the most environmentally friendly material, yet does not have a universal substitute. Producing polyethylene from CO2 would lessen its environmental footprint by reducing the need for fossil fuels. CO2 conversion to polyethylene is a multistep process that includes CO2 catalytic conversion to ethylene and polymerization to polyethylene using two different catalysts. The EU-funded CO2Polymerisation project plans to design a complex catalyst to directly convert CO2 to polyethylene in a seamlessly integrated cascade of catalytic reactions in an aqueous medium. To achieve its goal, a quantum chemical analysis of the reaction pathway and modelling of the reaction dynamics on different catalysts will be undertaken.
Objective
The global production of polyethylene is over 100 million tones annually. Carbon dioxide is a major cause of global warming but at the same time, it is also an abundant feedstock for hydrocarbon energy fuels. Electrochemical reduction of CO2 into valuable chemical feedstocks such as polyethylene is a highly enticing challenge for simultaneous settling of energy and environmental issues.
Currently, CO2 conversion to polyethylene occurs through an indirect two-step process including CO2 catalytic conversions to ethylene (CO2 hydrogenation) and ethylene to polyethylene (ethylene polymerization) using two different catalysts, separately. The novelty of my research is constructing a bifunctional catalyst for CO2 direct conversion to polyethylene through a cascade of electro-reduction–polymerization catalysis in the presence of water. So far, a catalyst that sequentially transforms CO2 into polyethylene has not yet been presented. Manifold catalysts have been demonstrated as potential candidates for CO2 polymerization to polyethylene. The state-of-the-art catalysts as constituents of the proposed bifunctional catalyst would be Copper and Palladium. Cu is responsible for binding *CO intermediates and converting them into C2H4 and Pd is highlighted for ethylene polymerization after Ziegler-type and metallocene-type catalysts. Using computational software packages, I will develop a multiscale and multiphysics model of direct CO2 electrochemical reduction to polyethylene over Cu-Pd bifunctional catalyst to predict the intermediates and products. To achieve this goal, I will carry out a quantum chemical analysis of the reaction pathway, a microkinetic model of the reaction dynamics, and a continuum model for mass transport of all species through the electrolyte. In parallel, computational achievements will be executed experimentally to produce a creative bifunctional catalyst from merging two different catalysts for the CO2 cascade transformation to polyethylene directly.
Fields of science
- natural scienceschemical scienceselectrochemistry
- natural scienceschemical sciencescatalysis
- natural scienceschemical sciencesorganic chemistryaliphatic compounds
- engineering and technologyenvironmental engineeringenergy and fuels
- natural sciencescomputer and information sciencescomputational sciencemultiphysics
Keywords
Programme(s)
Funding Scheme
MSCA-IF - Marie Skłodowska-Curie Individual Fellowships (IF)Coordinator
1000 Ljubljana
Slovenia