Discovery of technical methanation catalysts based on computational screening

Jens Sehested; Kasper Emil Larsen; Arkady L. Kustov; Anne Mette Frey; Tue Johannessen; Thomas Bligaard; Martin P. Andersson; Jens K. Nørskov; Claus Hviid Christensen

doi:10.1007/s11244-007-0232-9

Discovery of technical methanation catalysts based on computational screening

Jens Sehested, Kasper Emil Larsen, Arkady L. Kustov, Anne Mette Frey, Tue Johannessen, Thomas Bligaard, Martin P. Andersson, Jens K. Nørskov, Claus Hviid Christensen^*

^*Corresponding author for this work

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

121 Scopus citations

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
Pages (from-to)	9-13
Number of pages	5
Journal	Topics in Catalysis
Volume	45
Issue number	1-4
DOIs	https://doi.org/10.1007/s11244-007-0232-9
State	Published - Aug 2007
Externally published	Yes

Keywords

CO and CO hydrogenation
Computational screening
Ni-Fe bimetallic catalysts
Pareto plot
Volcano-plot

ASJC Scopus subject areas

Catalysis
General Chemistry

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

Access to Document

10.1007/s11244-007-0232-9

Cite this

@article{144fe76368e94c719065bdaf703209f9,

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.",

keywords = "CO and CO hydrogenation, Computational screening, Ni-Fe bimetallic catalysts, Pareto plot, Volcano-plot",

author = "Jens Sehested and Larsen, {Kasper Emil} and Kustov, {Arkady L.} and Frey, {Anne Mette} and Tue Johannessen and Thomas Bligaard and Andersson, {Martin P.} and N{\o}rskov, {Jens K.} and Christensen, {Claus Hviid}",

year = "2007",

month = aug,

doi = "10.1007/s11244-007-0232-9",

language = "English",

volume = "45",

pages = "9--13",

journal = "Topics in Catalysis",

issn = "1022-5528",

publisher = "Springer",

number = "1-4",

}

TY - JOUR

T1 - Discovery of technical methanation catalysts based on computational screening

AU - Sehested, Jens

AU - Larsen, Kasper Emil

AU - Kustov, Arkady L.

AU - Frey, Anne Mette

AU - Johannessen, Tue

AU - Bligaard, Thomas

AU - Andersson, Martin P.

AU - Nørskov, Jens K.

AU - Christensen, Claus Hviid

PY - 2007/8

Y1 - 2007/8

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 - CO and CO hydrogenation

KW - Computational screening

KW - Ni-Fe bimetallic catalysts

KW - Pareto plot

KW - Volcano-plot

UR - http://www.scopus.com/inward/record.url?scp=34548162669&partnerID=8YFLogxK

U2 - 10.1007/s11244-007-0232-9

DO - 10.1007/s11244-007-0232-9

M3 - Article

AN - SCOPUS:34548162669

SN - 1022-5528

VL - 45

SP - 9

EP - 13

JO - Topics in Catalysis

JF - Topics in Catalysis

IS - 1-4

ER -

Discovery of technical methanation catalysts based on computational screening

Abstract

Keywords

ASJC Scopus subject areas

UN SDGs

Access to Document

Fingerprint

Cite this