Periodic Reporting for period 1 - CO2Rox (Selective electrocatalytic CO2 reduction to oxalic acid)
Reporting period: 2021-08-01 to 2023-01-31
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.
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.
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.
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.
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.
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.