Activation Mechanism of Water Dissociation for Catalytic Hydrogen Production: Insights from First-Principles Molecular Dynamics Simulation

One of the most challenging issues in catalytic water dissociation hydrogen production technology is understanding the activation mechanism of water. To gain insights into this process, a first-principles molecular dynamics method was used to simulate the catalytic dissociation of H2O on 88 alloy catalysts. The study's results revealed that a larger red shift of the center of the v1 and v3 modes of adsorbed H2O corresponds to a lower dissociation temperature. The resonance absorption of heat from water molecules by the frontier electron promotes the dissociation reaction. Comparing the frontier orbitals of precursors and intermediate states shows that the number of involved frontier orbitals significantly influences the catalytic reaction.