Modelo mejorado de gas lattice en la adsorción de monóxido de carbono y oxígeno

Improved model of lattice gas in the adsorption of carbon monoxide and oxygen

Contenido principal del artículo

Edison Albert Zuluaga-Hernández
Natalia Teran
Laura Ramírez
Luis Bossa

Resumen

La adsorción y posterior oxidación del monóxido de carbono (CO) en una superficie de platino (Pt) se ha estudiado utilizando métodos computacionales. El método de Monte Carlo se utiliza para este fin a través del modelo de red. Este estudio se centra en la mejora de este primer modelo teórico (ZGB) propuesto para la oxidación de CO. En este trabajo, se revisan en detalle cuatro modelos diferentes con el objetivo de establecer una comparación entre los resultados obtenidos sobre la oxidación de CO en el Pt con una superficie de orientación (111). Esta absorción depende de la concentración inicial de CO en la fase gaseosa y el número de sitios vacantes en la superficie del Pt. La variación entre los tres modelos radica en la naturaleza del coeficiente de pegado de las moléculas de CO y oxígeno (O2) en Pt [111]. Esta adsorción depende de la concentración inicial de CO en la fase gaseosa y del número de sitios vecinos   disponibles. Los resultados obtenidos en estas simulaciones muestran que el primer modelo, el modelo ZGB, difiere considerablemente de los otros modelos y, por lo tanto, los resultados con el segundo y tercer modelo tienen un mejor ajuste en la adsorción de las moléculas de CO y O2, ya que toman en cuenta la concentración de gas, el coeficiente de pegado y la interacción con las partículas vecinas. En este sentido, la reacción de oxidación ocurre en un rango de alrededor 0.5 fracción molar de CO y 0.2 de O atómico, y el envenenamiento de la superficie catalítica de platino puede inhibirse si se incluye la concentración de monóxido de carbono como parámetro de control.

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Biografía del autor/a (VER)

Natalia Teran, Universidad de San Buenaventura Cartagena

Universidad de San Buenaventura Cartagena, Grupo de Investigación en Ciencias de la Ingeniería GICI, Engineering Department, Cartagena, Colombia

Laura Ramírez , Universidad de San Buenaventura Cartagena

Universidad de San Buenaventura Cartagena, Grupo de Investigación en Ciencias de la Ingeniería GICI, Engineering Department, Cartagena, Colombia

Luis Bossa, Universidad de San Buenaventura Cartagena

Universidad de San Buenaventura Cartagena, Grupo de Investigación en Ciencias de la Ingeniería GICI, Engineering Department, Cartagena, Colombia.

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