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Formación de óxido de grafeno soportado: evidencia para especies enoladas

Zbynek Novotny¹, Manh-Thuong Nguyen¹, Falko P Netzer²

¹Fundamental and Computational Sciences Directorate and Institute for Integrated Catalysis , Pacific Northwest National Laboratory , P.O. Box 999, Richland , Washington 99352 , United States.

Journal of the American Chemical Society

|February 6, 2018

Resumen

El oxígeno atómico (AO) que se une al grafeno en el rutenio (Ru(0001) revela sitios de adsorción distintos. Los grupos enolados son preferidos cerca del metal, mientras que el oxígeno es inestable en las regiones de grafeno lejos de Ru.

Área de la Ciencia:

Ciencias de los materiales
Ciencias de la superficie
Catálisis

Sus antecedentes:

Los óxidos de grafeno son cruciales para la electrónica y la catálisis.
Comprender las interacciones del oxígeno atómico (AO) con el grafeno en sustratos metálicos es clave para desarrollar nuevas aplicaciones.

Objetivo del estudio:

Para investigar la unión de oxígeno atómico y la movilidad en grafeno (Gr) apoyado en Ru{0001).
Elucidar la influencia de las interacciones del sustrato en la estabilidad y localización de las especies de oxígeno.

Principales métodos:

Se utilizó microscopía de túnel de barrido (STM) para mapear las funcionalidades de AO.
Utilizó la teoría funcional de la densidad (DFT) para analizar la identidad y la estabilidad químicas.
Se estudió la difusión de AO para determinar los sitios de adsorción preferidos.

Principales resultados:

Se identificaron sitios de adsorción distintos para el AO debido a las superestructuras de grafeno y rutenio.
Se prefirieron fuertemente los grupos enolados terminalmente unidos a los grupos epoxi en las regiones de grafeno cerca del sustrato Ru.
No se observaron especies de oxígeno en regiones de grafeno distantes del Ru, lo que indica una menor estabilidad.

Conclusiones:

Los factores estructurales y electrónicos locales, incluida la dinámica de los enlaces C-Ru, dictan la estabilidad de las especies AO.
Proporciona información fundamental sobre las interacciones de AO en las interfaces grafeno/metal para aplicaciones catalíticas y electrónicas.

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