Quantum Chemical Predictions on Alkaline-Earth Doped Graphene: A Density Functional Theory (DFT) Based Investigation for a Novel Class of Carbon-Based Two-Dimensional Nanomaterials toward Electrochemical, Catalytic, and Electronic Applications

Abstract

Predictions for the physical, chemical, electronic and magnetic properties of alkaline earth doped graphenes (AE-graphenes) were performed using density functional theory (DFT) calculations. Alkaline earth doping in graphene is feasible based on the adsorption energy, with alkaline earth dopants tending to adopt a nonplanar configuration when substitutionally doped in graphene. Electron transfer from the dopant atom to the graphene substrate was determined to be the primary mode of interaction within the system. Magnetic properties were also predicted for most of the AE-graphenes, with Mg-, Sr- and Ba-graphenes having ferromagnetic properties and Ca-graphene having ferrimagnetic properties. Previous DFT studies on Be-graphene were also successfully replicated and verified by this study. The unique emergent properties (i.e. electronic conductivity, spin polarization, local charge differences) of AE-graphene is promising for various applications such as catalytic, electrochemical, and electronics.