Metal-adorned borophene for efficient glucose adsorption

Ibarra Rodríguez, Marisol y Horley, Paul y Sánchez, Mario (2024) Metal-adorned borophene for efficient glucose adsorption. Computational and Theoretical Chemistry, 1231. pp. 1-10. ISSN 2210271X

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Resumen

In view of the urgent need for developing new materials for biomedical applications, we report on multi-facet study of functionalized borophene as a possible sensor or transporter of glucose. The adsorption of a glucose molecule on [MB36]þ(M =Li, Na, K), [MB36]2þ(M =Be, Mg, Ca), and [MB36]3þ(M =B, Al, Ga) complexes were studied both in gas and in water phase, conforming that [MB36]þ, [MB36]2þ, [MB36]3þare highly efficient as glucose adsorbers with the binding energies of 34 to 135 kcal/mol in the gas phase, and 12 to 111 kcal/mol in water as calculated with the PBE0-D3/def2-TZVP. Borophene adorned with beryllium have the highest adsorption energies, while the complexes with Li, Na and K are characterized with lower binding energy values. Thus, the systems with 1+oxidation state are more promising for intelligent drug delivery, while [MB36]þ, [MB36]2þ, [MB36]3þare more suitable for designing biosensors of glucose.

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