Thermodynamic stability of nitrogen functionalities and defects in graphene and graphene nanoribbons from first principles

Nitrogen functionalization of graphene significantly enhances the physical and chemical properties of graphitic materials, increasing their applicability as sorbents, heterogeneous catalysts, and electronic components. Being able to selectively induce different nitrogen functionalities via treatment conditions is key to the design and optimization of such materials. Here, we use density functional theory to study the thermodynamic stability of...