Water on surfaces from first-principles molecular dynamics
Water on surfaces from first-principles molecular dynamics
复制标题
DOI：
10.1088/1674-1056/aba279
复制
发表时间：
2020-11
影响因子：
1.7
通讯作者：
Peiwei You;Jiyu Xu;Cui Zhang;S. Meng
中科院分区：
文献类型：
--
作者：
Peiwei You;Jiyu Xu;Cui Zhang;S. Meng
水是无处不在的，所以它的存在在表面附近。在纳米尺度上测定和控制界面水分子的性质是其在环境和能源领域成功应用的关键。探索水在各种条件下的原子结构和电子性质是非常具有挑战性的，特别是在表面。在这里，我们回顾了最近的进展和公开的挑战，在描述表面上的水的物理化学性质的太阳能水分解，水腐蚀和脱盐使用第一原理的方法，并强调这些方法在理解水和表面之间的复杂的电子和动态相互作用的关键作用。我们的目标是展示解开基本机制的重要性，并提供对水在表面上的行为的物理见解，以便为与水相关的材料设计铺平道路。
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.