Discovery of technical methanation catalysts based on computational screening

Jens Sehested; Kasper Emil Larsen; Arkadii Kustov; Anne Mette Frey; Tue Johannessen; Thomas Bligaard; Martin Andersson; Jens Kehlet Nørskov; Claus H. Christensen

doi:10.1007/s11244-007-0232-9

Discovery of technical methanation catalysts based on computational screening

Jens Sehested, Kasper Emil Larsen, Arkadii Kustov, Anne Mette Frey, Tue Johannessen, Thomas Bligaard, Martin Andersson, Jens Kehlet Nørskov, Claus H. Christensen

Haldor Topsoe AS

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Abstract

Methanation is a classical reaction in heterogeneous catalysis and significant effort has been put into improving the industrially preferred nickel-based catalysts. Recently, a computational screening study showed that nickel-iron alloys should be more active than the pure nickel catalyst and at the same time less expensive. This was previously verified experimentally for pure CO hydrogenation. In this study, the improved activity is also verified for CO2 hydrogenation as well as for simultaneous CO and CO2 hydrogenation.

Original language	English
Journal	Topics in Catalysis
Volume	45
Issue number	1-4
Pages (from-to)	9-13
ISSN	1022-5528
DOIs	https://doi.org/10.1007/s11244-007-0232-9
Publication status	Published - 2007

Keywords

Kinetics
Total-energy calculations
Heterogeneous catalysis
Evans-Polanyi relation
Adsorption
CO and CO2 hydrogenation
Metal-catalysts
Nickel
Alumina
volcano-plot
computational screening
Pareto plot
Ni-Fe bimetallic catalysts

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title = "Discovery of technical methanation catalysts based on computational screening",

abstract = "Methanation is a classical reaction in heterogeneous catalysis and significant effort has been put into improving the industrially preferred nickel-based catalysts. Recently, a computational screening study showed that nickel-iron alloys should be more active than the pure nickel catalyst and at the same time less expensive. This was previously verified experimentally for pure CO hydrogenation. In this study, the improved activity is also verified for CO2 hydrogenation as well as for simultaneous CO and CO2 hydrogenation.",

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AU - Sehested, Jens

AU - Larsen, Kasper Emil

AU - Kustov, Arkadii

AU - Frey, Anne Mette

AU - Johannessen, Tue

AU - Bligaard, Thomas

AU - Andersson, Martin

AU - Nørskov, Jens Kehlet

AU - Christensen, Claus H.

PY - 2007

Y1 - 2007

N2 - Methanation is a classical reaction in heterogeneous catalysis and significant effort has been put into improving the industrially preferred nickel-based catalysts. Recently, a computational screening study showed that nickel-iron alloys should be more active than the pure nickel catalyst and at the same time less expensive. This was previously verified experimentally for pure CO hydrogenation. In this study, the improved activity is also verified for CO2 hydrogenation as well as for simultaneous CO and CO2 hydrogenation.

AB - Methanation is a classical reaction in heterogeneous catalysis and significant effort has been put into improving the industrially preferred nickel-based catalysts. Recently, a computational screening study showed that nickel-iron alloys should be more active than the pure nickel catalyst and at the same time less expensive. This was previously verified experimentally for pure CO hydrogenation. In this study, the improved activity is also verified for CO2 hydrogenation as well as for simultaneous CO and CO2 hydrogenation.

KW - Kinetics

KW - Total-energy calculations

KW - Heterogeneous catalysis

KW - Evans-Polanyi relation

KW - Adsorption

KW - CO and CO2 hydrogenation

KW - Metal-catalysts

KW - Nickel

KW - Alumina

KW - volcano-plot

KW - computational screening

KW - Pareto plot

KW - Ni-Fe bimetallic catalysts

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DO - 10.1007/s11244-007-0232-9

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JO - Topics in Catalysis

JF - Topics in Catalysis

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ER -

Discovery of technical methanation catalysts based on computational screening

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Keywords

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