Fueling the Evolution of Highly Porous COF Materials for Water Splitting with High-Performance Computing (HPC²)

HPC2 combines our expertise in computational electrocatalysis and high-performance computing to harness advanced computing to identify new materials for green hydrogen generation from water. We will address the novel class of nanoporous chiral covalent organic framework (CCOF) materials, composed solely of abundant elements yet exhibiting remarkable efficiencies in water splitting. Our investigation encompasses a detailed exploration how the CCOF structure, chirality-induced spin selectivity, water nanoconfinement, and applied electrode potential influence the activity of a water splitting reaction. The calculations are made feasible through the utilization of GPU functionalities to be implemented into the GPAW density functional theory code by our consortium partners at  CSC and the large-scale use of LUMI and other EuroHPC facilities. Collaborative efforts with experimental electrocatalysis groups and the GPAW developers are integral to success of HPC2 . 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.