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Oculto debajo de la superficie: origen de la adsorción enantioselectiva observada en PdGa

Aliaksandr V Yakutovich¹, Johannes Hoja², Daniele Passerone¹

¹Empa, Swiss Federal Laboratories for Materials Science and Technology, Laboratory for Nanoscale Materials Science , CH-8600 Dübendorf, Switzerland.

Journal of the American Chemical Society

|December 29, 2017

Resumen

Descubrimos que las interacciones de van der Waals, incluido el cribado dieléctrico, explican la enantioselectividad de la superficie PdGa para la adsorción de moléculas orgánicas. Esto revela el reconocimiento quiral impulsado por fuerzas de dispersión en superficies bimetálicas.

Área de la Ciencia:

Ciencias de la superficie
Química computacional
Ciencias de los materiales

Sus antecedentes:

La superficie de PdGa111 exhibe enantioselectividad en la adsorción del 9-etinilefenantreno.
La descripción precisa de las fuerzas intermoleculares es crucial para comprender las interacciones superficiales.

Objetivo del estudio:

Para aclarar el origen de la enantioselectividad en la superficie de PdGa.
Investigar el papel de las interacciones de van der Waals y el cribado dieléctrico.

Principales métodos:

Los cálculos de los primeros principios.
Teoría funcional de la densidad (DFT) con una funcional inclusiva de van der Waals.
Se incluyen los efectos de filtración dieléctrica.

Principales resultados:

Las interacciones de Van der Waals más allá de la aproximación por pares son esenciales.
El cribado dieléctrico renormaliza el rango de interacción de dispersión.
El reconocimiento quiral en la superficie bimetálica es impulsado por interacciones de dispersión.

Conclusiones:

El estudio explica la enantioselectividad experimental de PdGa para la adsorción de 9-etinilefenantreno.
El cribado dieléctrico es crítico para modelar con precisión las interacciones molécula-superficie.
Los hallazgos tienen amplias implicaciones para los sistemas orgánicos/inorgánicos.

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