Water is ubiquitous and so is its presence in the proximity of surfaces. To determine and control the properties of interfacial water molecules at nanoscale is essential for its successful applications in environmental and energy-related fields. It is very challenging to explore the atomic structure and electronic properties of water under various conditions, especially at the surfaces. Here we review recent progress and open challenges in describing physicochemical properties of water on surfaces for solar water splitting, water corrosion, and desalination using first-principles approaches, and highlight the key role of these methods in understanding the complex electronic and dynamic interplay between water and surfaces. We aim at showing the importance of unraveling fundamental mechanisms and providing physical insights into the behavior of water on surfaces, in order to pave the way to water-related material design.

中文翻译：

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第一性原理分子表面上的水

水无处不在，因此水在表面附近也存在。在纳米级确定和控制界面水分子的性质对于其在环境和能源相关领域的成功应用至关重要。在各种条件下，尤其是在表面上，探索水的原子结构和电子特性是非常具有挑战性的。在这里，我们回顾了使用第一原理方法描述水在用于太阳水分解，水腐蚀和脱盐的表面的理化特性方面的最新进展和面临的挑战，并着重强调了这些方法在理解水之间复杂的电子和动态相互作用方面的关键作用和表面。