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Updated: Feb 8, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Wrinkle- and Edge-Adsorption of Aromatic Compounds on Graphene Oxide as Revealed by Atomic Force Microscopy,
Huan Tang1, Ying Zhao, Sujie Shan
1Stockbridge School of Agriculture , University of Massachusetts , Amherst , Massachusetts 01003 , United States.
Abstract:
In this work, the favorable adsorption sites of aromatic compounds (ACs) on graphene oxide (GO) are characterized with both experimental and theoretical approaches. The results show that ACs exhibit a strong preference in adsorbing near the wrinkles and edges. Further analyses reveal that the edge-adsorption is mainly guided by the stronger π-π interaction near edges, accompanied by a stronger hydrogen bond interaction between carboxyl groups and ACs. Additionally, the water-mediated steric hindrance and flexibility of carboxyl groups also contribute to the edge-adsorption. A higher density of atoms and electrons is the main mechanism for the wrinkle-adsorption, and structural investigations indicate that the roughness serving as a steric hindrance for the ACs migration also contributes to the wrinkle-adsorption. This wrinkle- and edge-adsorption pattern will shed light on the design of GO-related environmental materials.
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