We carried out molecular dynamics simulations to study the effects of environmental moisture and functional groups on the sliding adhesive behaviour of graphene steps at the atomic scale. Environmental water plays a dual role in separating interfaces and additional passivation during the sliding process. For a diamond tip, functionalization of graphene steps exhibits different chemical properties. Hydroxyl passivation graphene step can destroy interfacial water layers due to high chemical activity and participation in forming a filter, thereby significantly enhancing interfacial contact area and interfacial bond strength. By contrast, the graphene step passivated by hydrogen atoms has less influence on the interfacial water layers, and no apparent adhesion is observed. Besides, the presence of graphene step significantly weakens the wear resistance of graphene sheets. And different environmental conditions and functional groups weaken it to various degrees. Generally speaking, the abrasion resistance of graphene sheets in a water environment is better than that in a vacuum environment. Excluding the influence of environmental moisture, wear resistance of graphene step edges with hydrogen passivation is better than that with hydroxyl passivation. This work provides new and further insights into the process and mechanism of sliding adhesive behaviour of graphene steps.

我们进行了分子动力学模拟，以在原子尺度上研究环境水分和官能团对石墨烯台阶滑动粘合行为的影响。环境水在滑动过程中起到分离界面和额外钝化的双重作用。对于金刚石尖端，石墨烯步骤的功能化表现出不同的化学性质。羟基钝化石墨烯步骤由于高化学活性和参与形成过滤器可以破坏界面水层，从而显着提高界面接触面积和界面结合强度。相比之下，被氢原子钝化的石墨烯台阶对界面水层的影响较小，没有观察到明显的粘附。除了，石墨烯台阶的存在显着削弱了石墨烯片的耐磨性。并且不同的环境条件和官能团在不同程度上削弱了它。一般来说，石墨烯片在水环境中的耐磨性比在真空环境中要好。排除环境水分的影响，氢钝化石墨烯台阶边缘的耐磨性优于羟基钝化。这项工作为石墨烯台阶滑动粘合行为的过程和机制提供了新的和进一步的见解。排除环境水分的影响，氢钝化石墨烯台阶边缘的耐磨性优于羟基钝化。这项工作为石墨烯台阶滑动粘合行为的过程和机制提供了新的和进一步的见解。排除环境水分的影响，氢钝化石墨烯台阶边缘的耐磨性优于羟基钝化。这项工作为石墨烯台阶滑动粘合行为的过程和机制提供了新的和进一步的见解。