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Artículo

A semiempirical theoretical study of Ni/α-Al2O3 and NiSn/α-Al2O3 catalysts for CH4 reforming

Ferreira, María LujánIcon ; Nichio, Nora NancyIcon ; Ferretti, Osmar AlbertoIcon
Fecha de publicación: 08/2003
Editorial: Elsevier Science
Revista: Journal of Molecular Catalysis A: Chemical
ISSN: 1381-1169
Idioma: Inglés
Tipo de recurso: Artículo publicado
Clasificación temática:
Otras Ingeniería Química

Resumen

In order to investigate the nature of Ni supported on α-Al2O3 and its modification with Sn in methane reforming reactions, a theoretical study was carried out. A molecular orbital approach of the extended Hückel type was performed to obtain the formation energies of postulated adsorbed and reacted species of CH4, H2O, O2 and CO2 on a model of Ni and NiSn surfaces resembling Ni/α-Al2O3 and NiSn/α-Al2O3. Three different known planes of fcc Ni were considered: (111), (001) and (110). Possible adsorbed and reacted species of CH4, H2O, O2 and CO2 on Ni with Ni all around, Sn fully rounded by Ni and Ni near a Sn were discussed using reaction energies. The interaction NiSn in Ni clusters has been claimed to be of interstitial substitution-type in alloys. The (111) plane is the most reactive for adsorption. In agreement with experimental work, methane activation on Ni is the controlling step in reforming of methane with CO2 (R), partial oxidation with O2 (POM) and mixed reforming using CO2 and O2 (MR). Sn near a Ni changed the adsorption properties of it. Favoured reactions for Sn rounded by Ni on (001) and (111) planes are the adsorption of CO2 and formation of a Sn-CO bond and the generation of Sn-H bonds from methane and water dissociation. The theoretical results are discussed in the context of previously published experimental data.
Palabras clave: Extended HÜCkel , Nickel Catalyst Characterisation , Nickel Supported Catalysts
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info:eu-repo/semantics/openAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Atribución-NoComercial-SinDerivadas 2.5 Argentina (CC BY-NC-ND 2.5 AR)
Identificadores
URI: http://hdl.handle.net/11336/61293
DOI: http://dx.doi.org/10.1016/S1381-1169(03)00195-X
URL: https://www.sciencedirect.com/science/article/pii/S138111690300195X
Colecciones
Articulos(CINDECA)
Articulos de CENTRO DE INV EN CS.APLICADAS "DR.JORGE J.RONCO"
Citación
Ferreira, María Luján; Nichio, Nora Nancy; Ferretti, Osmar Alberto; A semiempirical theoretical study of Ni/α-Al2O3 and NiSn/α-Al2O3 catalysts for CH4 reforming; Elsevier Science; Journal of Molecular Catalysis A: Chemical; 202; 1-2; 8-2003; 197-213
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