HPC^2

Fueling the Evolution of Highly Porous COF Materials for Water Splitting with High Performance Computing

Green hydrogen production via water electrolysis represents the most viable sustainable technology to produce zero-emission fuels and chemicals. It is, however, a slow process due to the low oxygen evolution reaction (OER) rates. The development of highly active and economically viable OER electrocatalysts is a grand challenge. The most active industrial OER electrocatalysts contain scarce noble-metals which increases the cost and limits the wider utilisation of water electrolysis.

The HPC^2 project combines computational electrocatalysis and high-performance computing to identify new materials for green hydrogen generation from water. It explores a novel class of nanoporous chiral covalent organic framework (CCOF) materials for OER.

Overall, HPC^2 will: 

• develop a modern, GPU-accelerated density functional theoretical (DFT) code
• optimize its performance on different high-performance computing (HPC) platforms
• systematically explore the utilization of chirality induced spin selectivity (CISS) and confinement effects in (electro)catalysis 
• identify promising CCOF materials for green hydrogen production.

CSC brings to the project consortium its long experience in HPC programming and scientific software development. The large-scale DFT studies will be carried out on the LUMI supercomputer, operated by CSC, and on other EuroHPC supercomputers. The computational data will be stored in the Allas environment at CSC, and the published data will be shared via fairdata servise IDA produced by CSC. In addition, CSC contributes to the project with its expertise in developing the open-source software GPAW in collaboration with the Technical University of Denmark. 

This project has received funding from the Research Council of Finland​​​​​​​ under funding decision No 364828.