Stability of boron-doped graphene/copper interface: DFT, XPS and OSEE studies

TL;DR

This study investigates boron-doped graphene/copper interfaces using DFT, XPS, and OSEE, revealing enhanced corrosion resistance, specific oxidation behaviors, and high catalytic performance of the materials.

Contribution

It provides new insights into the stability, oxidation mechanisms, and catalytic properties of boron-doped graphene on copper, combining experimental and theoretical approaches.

Findings

Boron-doped graphene coating enhances copper corrosion resistance.

Oxidation near boron impurities is energetically favorable, while vacancy formation is not.

Boron-doped graphene exhibits high catalytic activity in oxygen reduction reactions.

Abstract

Two different types of boron-doped graphene/copper interfaces synthesized using two different flow rates of Ar through the bubbler containing the boron source were studied. X-ray photoelectron spectra (XPS) and optically stimulated electron emission (OSEE) measurements have demonstrated that boron-doped graphene coating provides a high corrosion resistivity of Cu-substrate with the light traces of the oxidation of carbon cover. The density functional theory calculations suggest that for the case of substitutional (graphitic) boron-defect only the oxidation near boron impurity is energetically favorable and creation of the vacancies that can induce the oxidation of copper substrate is energetically unfavorable. In the case of non-graphitic boron defects oxidation of the area, a nearby impurity is metastable that not only prevent oxidation but makes boron-doped graphene. Modeling of oxygen reduction reaction demonstrates high catalytic performance of these materials.