The oxygen reduction reaction (ORR), oxygen evolution reaction (OER), and hydrogen evolution reaction (HER) are three critical reactions for energy-related applications, such as water electrolyzers and metal–air batteries.

By a two-step computational process, namely Grand Canonical Monte Carlo (GCMC) simulations and machine learning (ML), we screened 50 959 hypothetical pure-silica zeolites and identified 230 preeminent zeolites with excellent adsorption performances.