标题： 量子离域性在Ru(0001)上促进水的解离 显示英文标题

标题： Quantum Delocalization Enables Water Dissociation on Ru(0001)

摘要： 我们重新审视了一个长期存在的问题，即水分子是否通过在大型超胞上的纳秒尺度路径积分分子动力学模拟在Ru(0001)表面上解离。 这是通过开发一种高效且可靠的机器学习势能，具有接近第一性原理的准确性，克服了之前从头算研究的局限性而实现的。 我们表明，与核量子效应相关的量子去局域化使得质子在水分子之间快速且频繁地转移，从而促进了在Ru(0001)上的水解离。 这项工作提供了Ru(0001)上水解离的直接理论证据，解决了表面科学中的长期问题，并为水-金属界面提供了关键的原子级见解。 显示英文摘要

摘要： 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.