期刊
PHYSICAL REVIEW B
卷 86, 期 4, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.86.045450
关键词
-
资金
- National Basic Research Program of China [2011CB808505, 2010CB923300, 2009CB930703]
- National Natural Science Foundation of China [20620130427, 20925311]
- Goran Gustafsson Foundation for Research in Natural Sciences and Medicine
- Swedish National Infrastructure for Computing (SNIC)
With a combined molecular dynamics simulation and first-principles calculations, we have investigated a metal surface immersed in aqueous solution at room temperature using a Pt(111) electrode as an example. With the inclusion of thermal average effects at room temperature, the calculated averaged work function is found to be in good agreement with the experimental measurements. The electron redistribution at the interface of the topmost Pt(111) slab layer and the first water layer plays an important role in controlling the work function. A broad distribution of calculated work functions caused by the thermal motions of the dipolar solvents is obtained from statistical sampling, which implies that the chemical reactivity of a metal electrode in aqueous solution is a dynamic property at least in the nanoscale. Such a microscopic understanding helps to understand the behavior of complex electrochemical double layers.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据