Project description
Sustainable production of oxalic acid
Oxalic acid is an organic compound belonging to the family of carboxylic acids that is widely used in the cosmetics, polymer and pharmaceutical industries. Funded by the Marie Skłodowska-Curie Actions programme, the CO2Rox project is developing models to describe the electrochemical reduction of CO2 to oxalic acids. The project is working on a double-site catalyst model to optimise the entropy and the electronic and geometric factors to achieve higher catalytic activity. The model represents a slit pore with two metal–nitrogen–carbon sites that, together with the ionic liquid, stabilise the CO2 intermediate and catalyse the C–C bond formations, leading to the desired product.
Objective
This project is about computer modeling of the electrocatalytic CO2 reduction to oxalic acid in ionic liquids. My objectives are (1) defining the selectivity criteria, (2) developing original double-site model, and (3) significant improvement of the computational method. I will start with the computational method developed in the host group and then augment the approach basing on my vast experience in modeling ionic liquid at interfaces. I also propose an original double-site catalyst model to optimize electronic, geometric, and entropy factors against the defined criteria for higher catalytic activity. The model essentially represents a slit pore with two metal–nitrogen–carbon sites that, together with the ionic liquid, have a stabilizing effect on CO2⁻ intermediate and a catalytic effect on the C–C bond formation leading to the desired product.
This fellowship will help me reach my short-term career goal – establishing a group (PI, 2 ER, and 4 PhD) and obtaining National funding to continue the research on CO2 reduction. I will complete the project within 1.5 years under the supervision of prof Rossmeisl at Copenhagen University. Rossmeisl's group is currently leading the computer modeling of electrocatalytic reactions, including CO2 reduction. Herewith, I have unique expertise, outside from electrocatalysis, needed to implement the project.
Fields of science
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Programme(s)
Funding Scheme
MSCA-IF - Marie Skłodowska-Curie Individual Fellowships (IF)Coordinator
1165 Kobenhavn
Denmark