Scaling relationships for adsorption energies of C2 hydrocarbons on transition metal surfaces

Glenn Jones; Felix Studt; Frank Abild-Pedersen; Jens Kehlet Nørskov; Thomas Bligaard

doi:10.1016/j.ces.2011.02.050

Scaling relationships for adsorption energies of C2 hydrocarbons on transition metal surfaces

Glenn Jones, Felix Studt, Frank Abild-Pedersen, Jens Kehlet Nørskov, Thomas Bligaard

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

Abstract

Using density functional theory calculations we show that the adsorption energies for C2Hx-type adsorbates on transition metal surfaces scale with each other according to a simple bond order conservation model. This observation generalizes some recently recognized adsorption energy scaling laws for AHx-type adsorbates to unsaturated hydrocarbons and establishes a coherent simplified description of saturated as well as unsaturated hydrocarbons adsorbed on transition metal surfaces. A number of potential applications are discussed. We apply the model to the dehydrogenation of ethane over pure transition metal catalysts. Comparison with the corresponding full density functional theory calculations shows excellent agreement.

Original language	English
Journal	Chemical Engineering Science
Volume	66
Issue number	24
Pages (from-to)	6318-6323
ISSN	0009-2509
DOIs	https://doi.org/10.1016/j.ces.2011.02.050
Publication status	Published - 2011
Event	9th Natural Gas Conversion Symposium - Lyon, France Duration: 30 May 2010 → 3 Jun 2010 Conference number: 9

Conference

Conference	9th Natural Gas Conversion Symposium
Number	9
Country/Territory	France
City	Lyon
Period	30/05/2010 → 03/06/2010

Keywords

Reaction engineering
Adsorption
Selectivity
Computational chemistry
Catalysis

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title = "Scaling relationships for adsorption energies of C2 hydrocarbons on transition metal surfaces",

abstract = "Using density functional theory calculations we show that the adsorption energies for C2Hx-type adsorbates on transition metal surfaces scale with each other according to a simple bond order conservation model. This observation generalizes some recently recognized adsorption energy scaling laws for AHx-type adsorbates to unsaturated hydrocarbons and establishes a coherent simplified description of saturated as well as unsaturated hydrocarbons adsorbed on transition metal surfaces. A number of potential applications are discussed. We apply the model to the dehydrogenation of ethane over pure transition metal catalysts. Comparison with the corresponding full density functional theory calculations shows excellent agreement.",

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author = "Glenn Jones and Felix Studt and Frank Abild-Pedersen and N{\o}rskov, {Jens Kehlet} and Thomas Bligaard",

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T1 - Scaling relationships for adsorption energies of C2 hydrocarbons on transition metal surfaces

AU - Jones, Glenn

AU - Studt, Felix

AU - Abild-Pedersen, Frank

AU - Nørskov, Jens Kehlet

AU - Bligaard, Thomas

N1 - Conference code: 9

PY - 2011

Y1 - 2011

N2 - Using density functional theory calculations we show that the adsorption energies for C2Hx-type adsorbates on transition metal surfaces scale with each other according to a simple bond order conservation model. This observation generalizes some recently recognized adsorption energy scaling laws for AHx-type adsorbates to unsaturated hydrocarbons and establishes a coherent simplified description of saturated as well as unsaturated hydrocarbons adsorbed on transition metal surfaces. A number of potential applications are discussed. We apply the model to the dehydrogenation of ethane over pure transition metal catalysts. Comparison with the corresponding full density functional theory calculations shows excellent agreement.

AB - Using density functional theory calculations we show that the adsorption energies for C2Hx-type adsorbates on transition metal surfaces scale with each other according to a simple bond order conservation model. This observation generalizes some recently recognized adsorption energy scaling laws for AHx-type adsorbates to unsaturated hydrocarbons and establishes a coherent simplified description of saturated as well as unsaturated hydrocarbons adsorbed on transition metal surfaces. A number of potential applications are discussed. We apply the model to the dehydrogenation of ethane over pure transition metal catalysts. Comparison with the corresponding full density functional theory calculations shows excellent agreement.

KW - Reaction engineering

KW - Adsorption

KW - Selectivity

KW - Computational chemistry

KW - Catalysis

U2 - 10.1016/j.ces.2011.02.050

DO - 10.1016/j.ces.2011.02.050

M3 - Conference article

SN - 0009-2509

VL - 66

SP - 6318

EP - 6323

JO - Chemical Engineering Science

JF - Chemical Engineering Science

IS - 24

T2 - 9th Natural Gas Conversion Symposium

Y2 - 30 May 2010 through 3 June 2010

ER -

Scaling relationships for adsorption energies of C2 hydrocarbons on transition metal surfaces

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Keywords

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