The project combines computational electrocatalysis and high-performance computing to identify new materials for green hydrogen generation from water. We will focus on the novel class of nanoporous chiral covalent organic framework (CCOF) materials, composed solely of abundant elements. We will explore how the CCOF structure, chirality-induced spin selectivity, water nanoconfinement, and applied electrode potential influence the activity of a water splitting reaction. The calculations utilize GPU functionalities to be implemented into the GPAW DFT code during the project and the large-scale use of LUMI and other EuroHPC facilities. Collaborative efforts with experimental groups (Spain and Portugal) and GPAW developers (Denmark) are integral for success of the project. Objectives include 1) develop and optimize the GPU-GPAW for modern HPC architectures and 2) utilize these advances to develop CCOFs for efficient hydrogen generation.

2025

2027