Issue 24, 2024

Two-dimensional ice-like water adlayers on a mica surface with and without a graphene coating under ambient conditions

Abstract

Water tends to wet all hydrophilic surfaces under ambient conditions, and the first water adlayers on solids are important for a broad range of physicochemical phenomena and technological processes, including corrosion, wetting, lubrication, anti-icing, catalysis, and electrochemistry. Unfortunately, challenges in characterizing the first water adlayer in the laboratory have hampered molecular-level understanding of the contact water structure. Herein, we present the first ab initio molecular dynamics simulation evidence of a previously unreported ice-like adlayer structure (named as Ice-AL-II) on a prototype mica surface under ambient conditions. Calculation showed that the newly identified Ice-AL-II structure is more stable than the widely recognized ice-adlayer structure on mica surfaces (named as Ice-AL-I). Ice-AL-II exhibited a face-centered corner-cut tetragon (or a face-centered irregular pentagon) pattern of a hydrogen-bonded network. The center of the corner-cut tetragon was occupied by either a K+ cation or a water molecule with two H atoms pinned by the mica (100) via double hydrogen bonds. Our simulation also suggested that bilayer Ice-AL-II favors AA stacking rather than AB stacking. Interestingly, when a graphene sheet was coated on top of the ice-like adlayer, the stability of Ice-AL-II was further enhanced. In contrast, due to its strongly puckered structure, the Ice-AL-I structure could be crushed into a near-Ice-AL-II structure by the graphene coating. Ice-AL-II is thus proposed as a promising candidate for the ice-like structure on a mica surface detected by scanning polarization force microscopy and by atomic force microscopy between a graphene coating and a mica surface.

Graphical abstract: Two-dimensional ice-like water adlayers on a mica surface with and without a graphene coating under ambient conditions

Supplementary files

Article information

Article type
Paper
Submitted
22 Feb 2024
Accepted
20 May 2024
First published
21 May 2024

Nanoscale, 2024,16, 11542-11549

Two-dimensional ice-like water adlayers on a mica surface with and without a graphene coating under ambient conditions

X. Li, Y. Fang, Q. Bai, J. Jiang, X. C. Zeng, J. S. Francisco, C. Zhu and W. Fang, Nanoscale, 2024, 16, 11542 DOI: 10.1039/D4NR00748D

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