CO2Rox · Selective electrocatalytic CO2 reduction to oxalic acid
Horizon 2020 — Marie Skłodowska-Curie Actions
- Duration
- 2021-08-01 → 2023-01-31
- EU contribution
- €164,484
- Participants
- 1
- Scheme
- MSCA-IF
Lines connect the coordinator with its partners.
Results in brief
Selective electrocatalytic CO2 reduction to oxalic acid
Humanity is grappling with climate change by searching for a way to reduce the carbon dioxide (CO2) level to its pre-industrial value. The desired way is converting CO2 into valuable chemicals. This computation project contributed to understanding and optimizing the electrocatalytic reduction of CO2 to oxalic acid by reaching three objectives: (1) finding the selectivity criteria; (2) developing a dual-site catalyst model; (3) advancing computational methods. This research is crucial for society because it targets the mitigation of CO2 emissions. By converting excess CO2 into valuable products, we can reduce its environmental impact and create a circular and sustainable economy.
Data: CORDIS, © European Union
Project 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.
Original text from CORDIS.
Participants
- KOBENHAVNS UNIVERSITET · KOBENHAVNCoordinatorDenmark
Links
Data: CORDIS, © European Union