UNVEIL · Revealing the natUre and ideNtity of actiVe sites through structure-depEndent mIcrokinetic modeLing for CO2 electroreduction reaction

Revealing the natUre and ideNtity of actiVe sites through structure-depEndent mIcrokinetic modeLing for CO2 electroreduction reaction

Reducing carbon dioxide (CO2) emissions is one of the central challenges of the European Green Deal and global climate policy. Heavy industries such as chemicals, fuels and materials production still depend strongly on fossil resources. Transforming captured CO2 using catalysts into useful chemicals using renewable electricity offers a promising pathway to reduce dependence on fossil feedstocks. However, despite intense research efforts worldwide, this technology has not yet reached large-scale industrial deployment. Main scientific barriers in this direction are poor catalyst activity or selectivity and their degradation under certain reaction conditions. This makes catalyst design iterative and costly and may limit economic feasibility of the overall process. The project addressed this fundamental knowledge gap by developing a new digital modelling framework capable of linking catalyst structure to performance under realistic operating conditions. Instead of assuming an ideal and static catalyst surface, the project introduced a structure-dependent multiscale modelling approach that captures how different surface orientations and atomic arrangements influence reaction pathways. By combining first-principles simulations with thermodynamic analysis and reactor-scale kinetic modelling, the project created a predictive toolchain that connects atomic-level properties to observable product formation rates. This allows researchers and industrial developers to understand why certain catalyst shapes favour specific products and how to design improved materials with higher selectivity and stability. A predictive modelling approach can accelerate catalyst development cycles, lower research costs and guide targeted experimental synthesis. This contributes to strengthening Europe’s scientific leadership in sustainable chemistry and digital modelling technologies. In the longer term, improved catalyst design supports more efficient CO2 utilisation processes, helping to reduce greenhouse gas emissions and advance industrial decarbonization.

Текст от CORDIS, на английски · Данни: CORDIS, © Европейски съюз