Toward computational screening in heterogeneous catalysis: Pareto-optimal methanation catalysts

Martin Andersson; Thomas  Bligaard; Arkadii Kustov; K.E. Larsen; Jeffrey Philip Greeley; Tue Johannessen; Claus H. Christensen; Jens Kehlet Nørskov

doi:10.1016/j.jcat.2006.02.016

Toward computational screening in heterogeneous catalysis: Pareto-optimal methanation catalysts

Martin Andersson
, Thomas Bligaard
, Arkadii Kustov
, K.E. Larsen
, Jeffrey Philip Greeley
, Tue Johannessen
, Claus H. Christensen
, Jens Kehlet Nørskov

Research output: Contribution to journal › Journal article › Research › peer-review

Abstract

Finding the solids that are the best catalysts for a given reaction is a daunting task due to the large number of combinations and structures of multicomponent Surfaces. In addition, it is not only the reaction rate that needs to be optimized: the selectivity. durability. and cost Must also be taken into account. Here we propose a computational screening approach and apply it to design a new metal alloy catalyst for the methanation reaction (CO+3H(2)-> CH4+H2O). (c) 2006 Elsevier Inc. All rights reserved.

Original language	English
Journal	Journal of Catalysis
Volume	239
Issue number	2
Pages (from-to)	501-506
ISSN	0021-9517
DOIs	https://doi.org/10.1016/j.jcat.2006.02.016
Publication status	Published - 2006

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title = "Toward computational screening in heterogeneous catalysis: Pareto-optimal methanation catalysts",

abstract = "Finding the solids that are the best catalysts for a given reaction is a daunting task due to the large number of combinations and structures of multicomponent Surfaces. In addition, it is not only the reaction rate that needs to be optimized: the selectivity. durability. and cost Must also be taken into account. Here we propose a computational screening approach and apply it to design a new metal alloy catalyst for the methanation reaction (CO+3H(2)-> CH4+H2O). (c) 2006 Elsevier Inc. All rights reserved. ",

author = "Martin Andersson and Thomas Bligaard and Arkadii Kustov and K.E. Larsen and Greeley, \{Jeffrey Philip\} and Tue Johannessen and Christensen, \{Claus H.\} and N{\o}rskov, \{Jens Kehlet\}",

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T1 - Toward computational screening in heterogeneous catalysis: Pareto-optimal methanation catalysts

AU - Andersson, Martin

AU - Bligaard, Thomas

AU - Kustov, Arkadii

AU - Larsen, K.E.

AU - Greeley, Jeffrey Philip

AU - Johannessen, Tue

AU - Christensen, Claus H.

AU - Nørskov, Jens Kehlet

PY - 2006

Y1 - 2006

N2 - Finding the solids that are the best catalysts for a given reaction is a daunting task due to the large number of combinations and structures of multicomponent Surfaces. In addition, it is not only the reaction rate that needs to be optimized: the selectivity. durability. and cost Must also be taken into account. Here we propose a computational screening approach and apply it to design a new metal alloy catalyst for the methanation reaction (CO+3H(2)-> CH4+H2O). (c) 2006 Elsevier Inc. All rights reserved.

AB - Finding the solids that are the best catalysts for a given reaction is a daunting task due to the large number of combinations and structures of multicomponent Surfaces. In addition, it is not only the reaction rate that needs to be optimized: the selectivity. durability. and cost Must also be taken into account. Here we propose a computational screening approach and apply it to design a new metal alloy catalyst for the methanation reaction (CO+3H(2)-> CH4+H2O). (c) 2006 Elsevier Inc. All rights reserved.

U2 - 10.1016/j.jcat.2006.02.016

DO - 10.1016/j.jcat.2006.02.016

M3 - Journal article

SN - 0021-9517

VL - 239

SP - 501

EP - 506

JO - Journal of Catalysis

JF - Journal of Catalysis

IS - 2

ER -

Toward computational screening in heterogeneous catalysis: Pareto-optimal methanation catalysts

Abstract

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