Adsorption Mechanisms in Boron Nitride Nanostructures

Adsorption in boron nitride nanostructures encompasses both physisorption and chemisorption, governed by van der Waals forces, electrostatic complementarity and covalent or dative bond formation at defect or dopant sites. The intrinsic polarity of B–N bonds, combined with tunable curvature in nanotubes, nanocages and nanosheets, permits precise control of binding strength and selectivity. Introduction of transition metals or heteroatoms modulates frontier orbital overlap and charge transfer, while structural order and exohedral versus endohedral configurations dictate active site distribution. These atomic-scale features underpin applications in gas capture (CO₂, H₂, SO₂), chemical sensing, catalysis and targeted drug delivery, with ongoing advances in computational design and spectroscopic characterisation illuminating structure–function relationships.

Research from Nature Portfolio

Recent studies have shown that varying chemical order in B₁₂N₁₂ fullerenes alters adsorption behaviour. Isomers with homonuclear bond disorder exhibit zones of high charge density and lowered chemical hardness, serving as active centres for both weak and strong adsorption. Infrared spectral signatures are proposed to distinguish these isomers and guide the design of cages optimised for selective gas uptake and catalytic processes.

Investigations of titanium‐doped boron nitride nanocages reveal an unexpected exohedral arrangement of Ti atoms on the external surface, rather than encapsulation. This topology reshapes cage topology and electron distribution, enhancing selective capture of small molecules such as CO₂ and enabling pathways towards nitrogen fixation. The work highlights how metal functionalisation can redefine adsorption properties and stability.

Adsorption Mechanisms in Boron Nitride Nanostructures publication trend

The graph below shows the total number of articles in adsorption mechanisms in boron nitride nanostructures across all publications each year (not limited to Nature Index journals).

Technical terms

Adsorption energy: The change in energy when a molecule or atom binds to a surface or nanostructure.

Physisorption: Weak adsorption dominated by van der Waals forces and electrostatic interactions without chemical bond formation.

Chemisorption: Strong adsorption involving covalent or dative bond formation between adsorbate and surface.

Density functional theory: A quantum mechanical approach for modelling electronic structure and predicting adsorption properties.

Frontier molecular orbitals: The highest occupied and lowest unoccupied orbitals that govern electronic interactions during adsorption.

Exohedral and endohedral configurations: Arrangements where adsorbates bind to the external surface or reside within the internal cavity of a nanostructure.

References

1. Effect of Chemical Order in the Structural Stability and Physicochemical Properties of B12N12 Fullerenes. Scientific Reports (2019).
2. Modification of boron nitride nanocages by titanium doping results unexpectedly in exohedral complexes. Nature Communications (2019).
3. Investigation of the adsorption properties of gemcitabine anticancer drug with metal-doped boron nitride fullerenes as a drug-delivery carrier: a DFT study. RSC Advances (2022).
4. DFT investigation on the application of pure and doped X12N12 (X = B and Al) fullerene-like nano-cages toward the adsorption of temozolomide. Royal Society Open Science (2022).
5. Hydrogen Storage in Boron Nitride and Carbon Nanomaterials. Energies (2014).