Selective electrocatalytic CO2 reduction to oxalic acid

Project Information

CO2Rox

Grant agreement ID: 101031656

DOI

10.3030/101031656

Project closed

EC signature date 29 April 2021

Start date 1 August 2021

End date 31 January 2023

Funded under

• EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions

Total cost

€ 164 484,00

EU contribution

€ 164 484,00

Coordinated by

KOBENHAVNS UNIVERSITET
Denmark

Periodic Reporting for period 1 - CO2Rox (Selective electrocatalytic CO2 reduction to oxalic acid)

Reporting period: 2021-08-01 to 2023-01-31

Summary of the context and overall objectives of the project

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.

Work performed from the beginning of the project to the end of the period covered by the report and main results achieved so far

During the project, cutting-edge computational approaches were used to describe energetics (Density Functional Tight-Binding and Functional methods), structure (single- and dual-size models of variable geometry), surface charging (constant potential and field methods), and solvation (explicit with molecular dynamics and implicit) regarding electrocatalytic reactions, including the CO2 reduction into oxalic acid.
The project results are presented at the International Society of Electrochemistry and Electrochemistry Society conferences and viewed at youtube.com/@doublelayer. Additional insights on publications are posted at twitter.com/doublelayerist and doublelayer.eu.
All data are FAIR and available at nano.ku.dk/english/research/theoretical-electrocatalysis/katladb.
The outreach – challenging problems for chemistry competitions – about environmen-tal issues regarding CO2 and electrochemistry is achieved at eko.ut.ee.

Progress beyond the state of the art and expected potential impact (including the socio-economic impact and the wider societal implications of the project so far)

So far, the most important result of this work is the dual-site catalysts model with variable curvature. This model applies to any electrocatalytic reaction. For the most critical and challenging oxygen, nitrogen, and carbon dioxide reactions, that model allows altering activity and selectivity by curving. For example, as illustrated in the project's open-access publication, the curvature effect with dual-site catalysis reduces the overpotential for oxygen reactions below a theoretical limit of 0.34 V.
This project is straightforwardly related to climate change mitigation. Although no innovation activities or direct contributions to the European policy objectives were planned, the obtained insights serve as the fundamental step for the next step in applying research on CO2 capturing and converting devices.

Various aspects of modeling the CO₂ electrocatalytic reduction to Oxalic acid.