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.
@article{arxiv.2412.00484,
title = {Quantum Delocalization Enables Water Dissociation on Ru(0001)},
author = {Yu Cao and Jiantao Wang and Mingfeng Liu and Yan Liu and Hui Ma and Cesare Franchini and Yan Sun and Georg Kresse and Xing-Qiu Chen and Peitao Liu},
journal= {arXiv preprint arXiv:2412.00484},
year = {2025}
}