Quantum Delocalization Enables Water Dissociation on Ru(0001)

Autor(en)

Yu Cao, Jiantao Wang, Mingfeng Liu, Yan Liu, Hui Ma, Cesare Franchini, Yan Sun, Georg Kresse, Xing Qiu Chen, Peitao Liu

Abstrakt

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.

Organisation(en)

Computergestützte Materialphysik

Externe Organisation(en)

Chinese Academy of Sciences (CAS), University of Science and Technology of China (USTC), Università di Bologna

Journal

Physical review letters

Band

134

Anzahl der Seiten

8

ISSN

0031-9007

DOI

https://doi.org/10.1103/PhysRevLett.134.178001

Publikationsdatum

05-2025

Peer-reviewed

Ja

ÖFOS 2012

103020 Oberflächenphysik, 102019 Machine Learning, 103043 Computational Physics

ASJC Scopus Sachgebiete

Allgemeine Physik und Astronomie

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/9f3c667e-1bc0-4dd3-a1de-9af8647c963a