Insights into the ammonia synthesis from first-principles

A. Hellmann; Johanna Karoliina Honkala; Ioannis Remediakis; Ashildur Logadottir; A. Carlsson; S. Dahl; Claus H. Christensen; Jens Kehlet Nørskov

doi:10.1016/j.susc.2005.11.070

Insights into the ammonia synthesis from first-principles

A. Hellmann, Johanna Karoliina Honkala, Ioannis Remediakis, Ashildur Logadottir, A. Carlsson, S. Dahl, Claus H. Christensen, Jens Kehlet Nørskov

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

Abstract

A new set of measurements is used to further test a recently published first-principles model for the ammonia (NH3) synthesis on an unpromoted Ru-based catalyst. A direct comparison shows an overall good agreement in NH3 productivity between the model and the experiment. In addition, macro-properties, such as apparent activation energies and reaction orders, are calculated from the first-principles model. Our analysis shows that the reaction order of N-2 is unity under all considered conditions, whereas the reaction orders of H-2 and NH3 depend on reaction conditions. (c) 2006 Elsevier B.V. All rights reserved.

Original language	English
Journal	Surface Science
Volume	600
Issue number	18
Pages (from-to)	4264-4268
ISSN	0039-6028
DOIs	https://doi.org/10.1016/j.susc.2005.11.070
Publication status	Published - 2006
Event	23rd European Conference on Surface Science - Berlin, Germany Duration: 4 Sept 2005 → 9 Sept 2005 Conference number: 23

Conference

Conference	23rd European Conference on Surface Science
Number	23
Country/Territory	Germany
City	Berlin
Period	04/09/2005 → 09/09/2005

Keywords

Density functional theory
Monte Carlo simulations
Catalysis
Surface chemical reaction
Ruthenium
NH3 synthesis

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10.1016/j.susc.2005.11.070

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title = "Insights into the ammonia synthesis from first-principles",

abstract = "A new set of measurements is used to further test a recently published first-principles model for the ammonia (NH3) synthesis on an unpromoted Ru-based catalyst. A direct comparison shows an overall good agreement in NH3 productivity between the model and the experiment. In addition, macro-properties, such as apparent activation energies and reaction orders, are calculated from the first-principles model. Our analysis shows that the reaction order of N-2 is unity under all considered conditions, whereas the reaction orders of H-2 and NH3 depend on reaction conditions. (c) 2006 Elsevier B.V. All rights reserved. ",

keywords = "Density functional theory, Monte Carlo simulations, Catalysis, Surface chemical reaction, Ruthenium, NH3 synthesis",

author = "A. Hellmann and Honkala, {Johanna Karoliina} and Ioannis Remediakis and Ashildur Logadottir and A. Carlsson and S. Dahl and Christensen, {Claus H.} and N{\o}rskov, {Jens Kehlet}",

year = "2006",

doi = "10.1016/j.susc.2005.11.070",

language = "English",

volume = "600",

pages = "4264--4268",

journal = "Surface Science",

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note = "23rd European Conference on Surface Science, ECOSS-23 ; Conference date: 04-09-2005 Through 09-09-2005",

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T1 - Insights into the ammonia synthesis from first-principles

AU - Hellmann, A.

AU - Honkala, Johanna Karoliina

AU - Remediakis, Ioannis

AU - Logadottir, Ashildur

AU - Carlsson, A.

AU - Dahl, S.

AU - Christensen, Claus H.

AU - Nørskov, Jens Kehlet

N1 - Conference code: 23

PY - 2006

Y1 - 2006

N2 - A new set of measurements is used to further test a recently published first-principles model for the ammonia (NH3) synthesis on an unpromoted Ru-based catalyst. A direct comparison shows an overall good agreement in NH3 productivity between the model and the experiment. In addition, macro-properties, such as apparent activation energies and reaction orders, are calculated from the first-principles model. Our analysis shows that the reaction order of N-2 is unity under all considered conditions, whereas the reaction orders of H-2 and NH3 depend on reaction conditions. (c) 2006 Elsevier B.V. All rights reserved.

AB - A new set of measurements is used to further test a recently published first-principles model for the ammonia (NH3) synthesis on an unpromoted Ru-based catalyst. A direct comparison shows an overall good agreement in NH3 productivity between the model and the experiment. In addition, macro-properties, such as apparent activation energies and reaction orders, are calculated from the first-principles model. Our analysis shows that the reaction order of N-2 is unity under all considered conditions, whereas the reaction orders of H-2 and NH3 depend on reaction conditions. (c) 2006 Elsevier B.V. All rights reserved.

KW - Density functional theory

KW - Monte Carlo simulations

KW - Catalysis

KW - Surface chemical reaction

KW - Ruthenium

KW - NH3 synthesis

U2 - 10.1016/j.susc.2005.11.070

DO - 10.1016/j.susc.2005.11.070

M3 - Conference article

SN - 0039-6028

VL - 600

SP - 4264

EP - 4268

JO - Surface Science

JF - Surface Science

IS - 18

T2 - 23rd European Conference on Surface Science

Y2 - 4 September 2005 through 9 September 2005

ER -

Insights into the ammonia synthesis from first-principles

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Keywords

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