论文标题
水与氮掺杂石墨烯的相互作用
Interaction of water with nitrogen-doped graphene
论文作者
论文摘要
我们通过范德华密度的功能研究了不同构型的水和石墨烯与氮的相互作用，即石墨和吡啶素氮的相互作用。我们发现，局部氮构型在确定稳定的水构型方面起着关键作用，而分散力负责水吸附。借助石墨氮，水更喜欢与其氧气向表面定向，而对于吡啶固定氮，它更喜欢将其氢固定朝向表面，因为氮分别为前者和后者带来了积极和负电荷。我们的结果对水与氮掺杂石墨系统之间界面的建模具有很大的影响。
We have studied the interaction of water and graphene doped with nitrogen in different configurations, namely, graphitic and pyridinic nitrogen, by means of the van der Waals density functional. We found that the local nitrogen configuration plays a key role in determining the stable water configuration, while the dispersion force is responsible for the water adsorption. With the graphitic nitrogen, water prefers to orient with its oxygen toward the surface, whereas for the pyridinic nitrogen it prefers to orient with its hydrogens toward the surface, because nitrogen is positively and negatively charged for the former and the latter, respectively. Our results have great implications for the modeling of the interface between water and nitrogen-doped graphitic systems.
