Diversity at the Water-Metal Interface: Metal, Water Thickness, and Confinement Effects.

ABSTRACT: The structure and properties of water films in contact with metal surfaces are crucial to understand the chemical and electrochemical processes involved in energy-related technologies. The nature of thin water films on Pd, Pt, and Ru has been investigated by first-principles molecular dynamics to assess how the chemistry at the water-metal surface is responsible for the diversity in the behavior of the water layers closer to the metal. The characteristics of liquid water: the radial distribution functions, coordination, and fragment speciation appear only for unconfined water layers of a minimum of 1.4 nm thick. In addition, the water layer is denser in the region closest to the metal for Pd and Pt, where seven- and five-membered ring motifs appear. These patterns are identical to those id

SUBMITTER: Bellarosa L 

PROVIDER: S-EPMC4768339 | biostudies-literature | 2016 Feb

REPOSITORIES: biostudies-literature