Identificación de catalizadores de aleaciones de metales no preciosos para la hidrogenación selectiva del acetileno

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Felix Studt¹, Frank Abild-Pedersen, Thomas Bligaard

¹Center for Atomic-scale Materials Design, Department of Physics, Building 311, Technical University of Denmark, DK-2800 Lyngby, Denmark.

Science (New York, N.Y.)

|June 7, 2008

Resumen

Los investigadores exploraron catalizadores más baratos para eliminar el acetileno del etileno. Los cálculos funcionales de densidad identificaron las aleaciones de níquel-zinco como alternativas prometedoras al paladio, mostrando una alta selectividad para la hidrogenación del acetileno.

Área de la Ciencia:

La catálisis de la catálisis.
Ciencia de los materiales Ciencia de los materiales.
Ingeniería Química Ingeniería Química.

Sus antecedentes:

La producción industrial de etileno requiere la eliminación de trazas de impurezas de acetileno.
Los métodos actuales usan catalizadores a base de paladio, que son caros.
El desarrollo de catalizadores rentables y eficientes es crucial para la industria petroquímica.

Objetivo del estudio:

Identificar catalizadores de hidrogenación alternativos y menos costosos para la eliminación de trazas de acetileno del etileno.
Comprender las propiedades de adsorción de los hidrocarburos en las superficies metálicas utilizando métodos computacionales.
Para validar experimentalmente candidatos a catalizadores alternativos prometedores. para validar experimentalmente candidatos a catalizadores alternativos prometedores. para validar experimentalmente candidatos a catalizadores alternativos. para validar experimentalmente candidatos a catalizadores alternativos.

Principales métodos:

Cálculos de la teoría funcional de la densidad (DFT) para modelar calor de adsorción en superficies metálicas.
Cribado de varios metales y aleaciones para la selectividad de hidrogenación del acetileno.
Síntesis experimental y pruebas de prometedores catalizadores de aleación dispersos en soportes de óxido.

Principales resultados:

Los cálculos de DFT revelaron relaciones estructura-actividad para la adsorción de hidrocarburos, validando los catalizadores conocidos de plata y paladio.
Las aleaciones de níquel-zinco fueron identificadas como alternativas computacionalmente prometedoras.
Los estudios experimentales confirmaron que las aleaciones de níquel-zinco en soportes de óxido exhiben una alta selectividad para la hidrogenación del acetileno a bajas presiones.

Conclusiones:

Las aleaciones de níquel-zinco representan una alternativa viable y rentable a los catalizadores de paladio para la hidrogenación selectiva del acetileno.
El cribado computacional es una estrategia efectiva para descubrir nuevos materiales catalíticos.
Los catalizadores optimizados de aleación de níquel y zinc podrían mejorar la economía de la purificación de etileno.

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