A DFT study of B-doped graphene as a metal-anchor: effects of oxidation and strain

Abstract: In this work, we present a systematic DFT investigation of the interaction between B-doped graphene and four selected metals: Mg and Zn, relevant for next-generation metal-ion batteries, and Cu and Pt, important for single-atom catalysis. Three different boron doping concentrations were considered to elucidate how dopant density influences the binding strength, charge transfer, and electronic structure of the resulting systems. In addition, the effects of biaxial strain and surface oxidation were examined to assess their impact on the reactivity and stability of B-doped graphene. The results show that boron doping substantially enhances graphene's affinity toward metal adsorption, though the extent and nature of this effect depend strongly on the metal type and doping level. For some of the metals investigated, the interaction is found to be almost entirely charge-transfer driven, with minimal orbital hybridization. Mechanical strain is found to enable fine-tuning of the metal/substrate interaction, while surface oxidation introduces a more pronounced effect by enabling direct interaction between metal atoms and oxygen functional groups in most cases, thereby significantly altering adsorption geometry and strength. These findings provide valuable insights into the design of boron-doped graphene materials for energy conversion and storage applications.