Theoretical assessment of wettability on silane coatings: from hydrophilic to hydrophobic

Literature Information

Publication Date 2019-03-22
DOI 10.1039/C9CP01232J
Impact Factor 3.676
Authors

Weiliang Wang


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Abstract

The potential distribution and work function of a graphene surface modified by various types of silanes are investigated by first principles quantum mechanical calculations to establish its surface hydrophobicity hierarchy. It is found that the work function relies on the electronegativity of atoms on silane. The localization feature of interaction between silane and the graphene surface is demonstrated by the electron density difference. The work function is demonstrated to be a critical quantity in understanding the surface polarizability and thereby the surface wetting properties. By performing contact angle measurements experimentally using water as the probe fluid, surfaces grafted with different silanes show hydrophobicity variation that is found to follow the reverse trend to that of the proposed surface polarizability obtained through the work function calculation. The work function-dependent contact angle can be fitted with a linear equation.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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