Water on surfaces from first-principles molecular dynamics**Project supported by the National Key Basic Research Program of China (Grant Nos. 2016YFA0300902 and 2015CB921001), the National Natural Science Foundation of China (Grant Nos. 11974400, 91850120, and 11774396), and Strategic Priority Research Program B of the Chinese Academy of Sciences (Grant No. XDB070301).

Abstract

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.