Quantum Delocalization Enables Water Dissociation on Ru(0001)

Y Cao and JT Wang and MF Liu and Y Liu and H Ma and C Franchini and Y Sun and G Kresse and XQ Chen and PT Liu, PHYSICAL REVIEW LETTERS, 134, 178001 (2025).

DOI: 10.1103/PhysRevLett.134.178001

We revisit the long-standing question of whether water molecules dissociate on the Ru(0001) surface through nanosecond-scale path- integral molecular dynamics simulations on a sizable supercell. This is made possible through the development of an efficient and reliable machine-learning potential with near first-principles accuracy, overcoming the limitations of previous ab initio studies. We show that the quantum delocalization associated with nuclear quantum effects enables rapid and frequent proton transfers between water molecules, thereby facilitating the water dissociation on Ru(0001). This work provides the direct theoretical evidence of water dissociation on Ru(0001), resolving the enduring issue in surface sciences and offering crucial atomistic insights into water-metal interfaces.

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