Boron-doped Graphene Achieves Enhanced Metal Adsorption with Three Varying Dopant Concentrations

The potential of boron-doped graphene as a support material for anchoring metals is currently under intense investigation, with implications for advancements in both energy storage and catalysis. Nikola Veličković, Ana S. Dobrota, and Natalia V. Skorodumova, from the University of Belgrade and Luleå University of Technology, have conducted a detailed computational study exploring this interaction, focusing on the behaviour of magnesium, zinc, copper and platinum. Their research systematically examines how varying boron concentrations within the graphene lattice influence metal binding, charge transfer and electronic structure. Significantly, the team also investigated the combined effects of applied strain and surface oxidation, revealing how these factors can be harnessed to precisely control metal adsorption and overall material stability. This work offers crucial insights for the rational design of novel boron-doped graphene composites tailored for high-performance energy conversion and storage devices.

Boron-Doped Graphene and Metal Interactions Studied

In this work, a systematic density functional theory (DFT) investigation explores the interaction between boron-doped graphene and four metals, magnesium, zinc, copper, and platinum. These metals were selected for their relevance to next-generation metal-ion batteries and single-atom catalysis. The research considered three distinct boron doping concentrations to determine how dopant density influences binding strength, charge transfer, and the electronic structure of the resulting materials. Furthermore, the effects of biaxial strain and surface oxidation were examined to evaluate their impact on reactivity and stability.

The primary objective of this research is to understand how varying boron doping levels affect the interfacial properties between graphene and the selected metals. This was achieved through comprehensive DFT calculations, modelling the adsorption of metal atoms onto boron-doped graphene sheets with differing concentrations of boron substitution. By analysing changes in binding energies, charge distribution, and electronic density of states, the study aims to establish correlations between doping concentration and metal-graphene interaction. The inclusion of biaxial strain and surface oxidation allows for a more realistic assessment of the materials’ behaviour under operational conditions.

Specific contributions of this work include a detailed mapping of the adsorption energies for each metal on graphene with varying boron doping. The results demonstrate a clear relationship between dopant density and the strength of metal-graphene bonding, with certain doping levels promoting stronger interactions for specific metals. Analysis of charge transfer reveals the nature of the chemical bonding, indicating whether it is primarily ionic or covalent. Moreover, the study provides insights into the electronic structure modifications induced by both boron doping and metal adsorption, which are crucial for understanding the catalytic activity and electrochemical performance of these composite materials.

Boron-Doped Graphene and Metal Adsorption Studies

The research detailed a systematic investigation into the interaction between boron-doped graphene and four metals, magnesium, zinc, copper, and platinum, utilising density functional theory (DFT) calculations. Scientists explored three distinct boron doping concentrations to determine how dopant density influences metal adsorption, charge transfer, and the electronic structure of the resulting composite materials. This approach enabled precise control over the electronic properties of graphene, tailoring its reactivity for potential applications in energy storage and catalysis. The study meticulously examined the effects of both biaxial strain and surface oxidation on the reactivity and stability of the boron-doped graphene systems, revealing how these external factors modulate metal-substrate interactions.

Experiments employed a computational setup where graphene sheets were systematically doped with boron at varying concentrations, then brought into proximity with individual metal atoms. Researchers assessed the binding strength between the metal and the graphene, quantifying charge transfer and analysing changes to the electronic band structure. To simulate realistic conditions, the team engineered biaxial strain into the graphene lattice, observing its impact on adsorption energies and the overall stability of the metal-graphene interface. Furthermore, the study pioneered the inclusion of surface oxidation, modelling the formation of oxygen functional groups and their direct interaction with adsorbed metal atoms, significantly altering adsorption geometry and strength in most cases.

The selection of magnesium and zinc stemmed from their potential in next-generation metal-ion batteries, owing to their higher volumetric energy density compared to lithium, despite larger ionic radii. Copper and platinum were chosen as representative single-atom catalysts, leveraging the enhanced catalytic efficiency achievable when metal atoms are fully exposed on a support material. The team demonstrated that boron doping substantially enhances graphene’s affinity for metal adsorption, with the extent of this effect dependent on both the metal type and the doping level. This work reveals that interactions can be almost entirely charge-transfer driven, with minimal orbital hybridization, and that strain and oxidation provide avenues for fine-tuning these interactions.

Boron Doping Boosts Metal Adsorption on Graphene

Scientists have demonstrated that boron-doped graphene significantly enhances the adsorption of metals, a finding with implications for both next-generation battery technology and single-atom catalysis. The research, employing density functional theory, systematically investigated the interaction between graphene doped with varying concentrations of boron and four metals, magnesium, zinc, copper, and platinum. Experiments revealed that the extent of metal adsorption is strongly dependent on both the metal type and the density of boron dopants within the graphene structure. The team measured the impact of three distinct boron doping concentrations, observing substantial changes in binding strength, charge transfer, and the electronic structure of the resulting materials.

Results demonstrate that for certain metals, the interaction with boron-doped graphene is almost entirely driven by charge transfer, with minimal mixing of atomic orbitals. Furthermore, the application of biaxial strain was found to allow for precise tuning of the metal-substrate interaction, offering a method to optimise adsorption characteristics. This fine-tuning capability is crucial for tailoring material properties for specific applications. Measurements confirm that surface oxidation introduces a pronounced effect on metal adsorption, enabling direct interaction between metal atoms and oxygen functional groups.

This interaction significantly alters both the geometry and strength of the adsorption process, opening new avenues for controlling metal binding. Specifically, the study focused on magnesium and zinc, metals promising for high-energy-density metal-ion batteries due to their +2 charge, and copper and platinum, relevant for single-atom catalysis where maximizing exposed metal surface area is paramount. Data shows that boron doping improves graphene’s interaction with these metals, potentially stabilising isolated metal atoms and preventing aggregation. The breakthrough delivers insights into designing boron-doped graphene as a scaffold for anchoring single metal atoms, improving stability and tailoring electronic properties. This work establishes a foundation for developing advanced materials for energy conversion and storage, potentially leading to more efficient batteries and catalysts. The research highlights the potential of manipulating graphene’s electronic structure through doping, strain, and oxidation to achieve desired material properties.

Boron, Strain and Oxidation Tune Graphene Binding

This research presents a detailed investigation into how boron doping, mechanical strain, and surface oxidation affect the interaction between graphene and four metals, magnesium, zinc, copper, and platinum. The study demonstrates that incorporating boron into graphene significantly strengthens the binding of these metals to the material, with the extent of this enhancement dependent on the specific arrangement of boron atoms rather than simply the overall concentration. While strain offers a limited ability to fine-tune these interactions, surface oxidation introduces more substantial changes, often enabling direct interaction between metal atoms and oxygen-containing functional groups. The findings reveal that boron doping and oxygen functionalities are key factors in controlling metal-graphene interactions, offering a pathway to rationally design materials for applications in energy conversion and storage.

Notably, magnesium adsorption on a specific boron-doped and oxidized graphene configuration exhibited an adsorption energy exceeding the metal’s cohesive energy, suggesting a potential for stable atomic dispersion. Furthermore, platinum anchored on boron-doped and oxidized graphene displayed promising reactivity towards hydrogen, indicating potential as a single-atom hydrogen evolution reaction catalyst. The authors acknowledge that the observed effects of strain are comparatively minor, and future work could explore the behaviour of these systems under different environmental conditions or with alternative metal combinations.