Predicting catalytic activity in hydrogen evolution reaction

Hydrogen Evolution Reaction (HER) is a prototype simple catalytical reaction with only a few steps and species involved, nevertheless, several models have been attempted for predicting catalyst activity. This study seeks to use a data-first approach by fitting hydrogen and hydroxide adsorption energies, Delta E-H and Delta E-OH, as well as work functions obtained using DFT to experimental data and correlating the outcome models with possible mechanisms for HER in acidic and alkaline conditions. Statistical proof is given for the importance of the work function as a descriptor in both acidic and alkaline, explaining the overestimation of Cu activity by Delta E-H volcano models and predicting its overpotential required for a 1 mA cm(-2) current density correctly within 0.1 eV. An oxophobic HER pathway is identified in alkaline conditions.

Automated summary

This study utilizes a data-first approach to predict catalyst activity and possible mechanisms for the Hydrogen Evolution Reaction (HER) by fitting hydrogen and hydroxide adsorption energies and work functions obtained using DFT to experimental data. Statistical proof is provided for the importance of the work function as a descriptor in both acidic and alkaline conditions, and an oxophobic HER pathway is identified in alkaline conditions.