Structure, Dynamics, and Wettability of Water at Metal Interfaces
Structure, Dynamics, and Wettability of Water at Metal Interfaces
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DOI：
10.1038/s41598-019-51323-5
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发表时间：
2019-10-15
影响因子：
4.6
通讯作者：
Kim, Hyungjun
中科院分区：
文献类型：
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作者：
Gim, Suji;Cho, Kang Jin;Kim, Hyungjun
水/金属界面通常控制各种技术中的重要化学物理过程。因此，从科学和工程的角度来看，水/金属界面的详细分子水平的阐明是高度优先的，但相关的研究是有限的。在实验中，表面科学技术，它可以提供完整的表面结构细节，是不容易直接应用于界面系统在环境条件下，和明确的小面不能完全摆脱污染，在与水接触。为了回答长期存在的关于金属界面处水的润湿性、结构和动力学的争论，我们在这里开发了可靠的基于第一性原理的多尺度模拟。使用最先进的模拟，我们发现清洁的金属表面实际上是超亲水的，接触角为零。此外，我们还从平均结构和动力学角度揭示了金属表面水吸附层普遍存在的类冰双层模型的不足。我们对金属表面水性质的研究结果为许多能源应用的核心水/金属界面的调整和设计提供了新的分子水平视角。
The water/metal interface often governs important chemophysical processes in various technologies. Therefore, from scientific and engineering perspectives, the detailed molecular-level elucidation of the water/metal interface is of high priority, but the related research is limited. In experiments, the surface-science techniques, which can provide full structural details of the surface, are not easy to directly apply to the interfacial systems under ambient conditions, and the well-defined facets cannot be entirely free from contamination at the contact with water. To answer long-standing debates regarding the wettability, structure, and dynamics of water at metal interfaces, we here develop reliable firstprinciples-based multiscale simulations. Using the state-of-the-art simulations, we find that the clean metal surfaces are actually superhydrophilic and yield zero contact angles. Furthermore, we disclose an inadequacy of widespread ice-like bilayer model of the water adlayers on metal surfaces from both averaged structural and dynamic points of view. Our findings on the nature of water on metal surfaces provide new molecular level perspectives on the tuning and design of water/metal interfaces that are at the heart of many energy applications.