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.

中文翻译：

---

原子力显微镜，分子动力学模拟和密度泛函理论揭示的氧化石墨烯上芳族化合物的皱纹和边缘吸附

在这项工作中，通过实验和理论方法对芳香族化合物（ACs）在氧化石墨烯（GO）上的有利吸附位点进行了表征。结果表明，AC对皱纹和边缘附近的吸附表现出强烈的偏好。进一步的分析表明，边缘吸附主要是由边缘附近更强的π-π相互作用指导的，同时伴随着羧基和AC之间更强的氢键相互作用。另外，水介导的空间位阻和羧基的柔韧性也有助于边缘吸附。较高的原子和电子密度是皱纹吸附的主要机理，结构研究表明，粗糙结构是ACs迁移的空间位阻，也有助于皱纹吸附。