A team from the HydroGEN consortium has made a significant discovery in the field of hydrogen production by uncovering a new mechanism that can boost efficiency through water splitting. The research, recently featured on the cover of the ACS Applied Materials & Interfaces journal, focuses on understanding water reactivity and proton transfer under extreme confinement. This insight offers potential strategies to enhance the performance of electrocatalysts for hydrogen production while safeguarding the catalyst from degradation. By reducing the activation energy for water dissociation in extremely confined environments, the team found that proton transfer events become more frequent, leading to rapid proton transport. This breakthrough could pave the way for improving hydrogen production systems by optimizing porous oxides through adjustments in porosity and surface chemistry. The study utilized machine learning potential molecular dynamics simulations in TiO2 nanopores to explore water reactivity and proton transfer. The availability of this well-constructed data set holds promise for accelerating discoveries in electrochemistry. Supported by the HydroGEN Energy Materials Network and the U.S. Department of Energy’s Office of Science Basic Energy Sciences program, this research signifies a step forward in enhancing the efficiency and affordability of electrolyzers for hydrogen production.