Quantum Delocalization Enables Water Dissociation on Ru(0001)

TL;DR

This study demonstrates that quantum delocalization and nuclear quantum effects enable rapid water dissociation on Ru(0001) surfaces, using advanced machine-learning potentials and molecular dynamics simulations to provide direct theoretical evidence.

Contribution

The paper introduces a reliable machine-learning potential enabling large-scale quantum simulations, revealing the role of nuclear quantum effects in water dissociation on Ru(0001).

Findings

Quantum delocalization facilitates water dissociation.

Nuclear quantum effects enable proton transfers.

Provides direct theoretical evidence of dissociation.

Abstract

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.