The project aims to understand how to make metal-organic frameworks (MOFs) better conductors for protons and hydroxide ions. To achieve this, machine learning interatomic potentials will be developed from first-principles calculations to describe various MOFs and their interaction with water. These potentials will then be used to simulate ion conductivity in both pristine and defective systems. The results are expected to provide clear guidelines for improving conductivity in MOFs.
From August 2025 to July 2026, Henrique and Co-PI Sigbjørn Løland Bore will utilize the LUMI supercomputer.
The project was granted a total of 7.9 million CPU hours and 408,756 GPU hours, equivalent to almost 7 million NOK according to Sigma2 Category B rates. (Date: 18th August, 2025).