ECOBIO combines expertise in advanced computational methods, electrocatalysis, and HPC to investigate alcohol electro-oxidation in electrocatalytic production of hydrogen and valuable organic products. By exploring how the electrochemical interface and reaction conditions impact electro-oxidation activity and selectivity, ECOBIO advances the development of electrocatalytic systems. The project extends the GPU capabilities of the GPAW DFT code and employs the LUMI supercomputer for large-scale simulations of electochemical systems under relevant reaction conditions using constant potential DFT simulations. In collaboration with experimental electrocatalysis groups and GPAW developers, the project will: 1) achieve GPU-accelerated constant potential DFT simulations of electrocatalytic systems. 2) determine how structural and electrochemical factors influence alcohol electrooxidation. 3) investigate the roles of solvent and cation effects in alcohol oxidation.

2026

2028