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

Martin P. Andersson; Thomas Bligaard; Arkady Kustov; Kasper E. Larsen; Jeffrey Greeley; Tue Johannessen; Claus H. Christensen; Jens K. Nørskov

doi:10.1016/j.jcat.2006.02.016

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

Martin P. Andersson
, Thomas Bligaard
, Arkady Kustov
, Kasper E. Larsen
, Jeffrey Greeley
, Tue Johannessen
, Claus H. Christensen
, Jens K. Nørskov^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

342 Scopus citations

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 + 3H₂ → CH₄ + H₂O).

Original language	English
Pages (from-to)	501-506
Number of pages	6
Journal	Journal of Catalysis
Volume	239
Issue number	2
DOIs	https://doi.org/10.1016/j.jcat.2006.02.016
State	Published - 25 Apr 2006
Externally published	Yes

Keywords

Alloy
Bimetallic
DFT
Design
Fischer-Tropsch
Hydrogenation
Methanation
Optimization
Pareto
Screening

ASJC Scopus subject areas

Catalysis
Physical and Theoretical Chemistry

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10.1016/j.jcat.2006.02.016

Cite this

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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 + 3H2 → CH4 + H2O).",

keywords = "Alloy, Bimetallic, DFT, Design, Fischer-Tropsch, Hydrogenation, Methanation, Optimization, Pareto, Screening",

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

year = "2006",

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doi = "10.1016/j.jcat.2006.02.016",

language = "English",

volume = "239",

pages = "501--506",

journal = "Journal of Catalysis",

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TY - JOUR

T1 - Toward computational screening in heterogeneous catalysis

T2 - Pareto-optimal methanation catalysts

AU - Andersson, Martin P.

AU - Bligaard, Thomas

AU - Kustov, Arkady

AU - Larsen, Kasper E.

AU - Greeley, Jeffrey

AU - Johannessen, Tue

AU - Christensen, Claus H.

AU - Nørskov, Jens K.

PY - 2006/4/25

Y1 - 2006/4/25

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 + 3H2 → CH4 + H2O).

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 + 3H2 → CH4 + H2O).

KW - Alloy

KW - Bimetallic

KW - DFT

KW - Design

KW - Fischer-Tropsch

KW - Hydrogenation

KW - Methanation

KW - Optimization

KW - Pareto

KW - Screening

UR - https://www.scopus.com/pages/publications/33645349847

U2 - 10.1016/j.jcat.2006.02.016

DO - 10.1016/j.jcat.2006.02.016

M3 - Article

AN - SCOPUS:33645349847

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

Keywords

ASJC Scopus subject areas

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