Multiscale modelling of spillover processes in heterogeneous catalytic systems

I. S. Fragkopoulos; I. Bonis; C. Theodoropoulos

doi:10.1016/B978-0-444-59520-1.50061-0

Multiscale modelling of spillover processes in heterogeneous catalytic systems

I. S. Fragkopoulos, I. Bonis, C. Theodoropoulos

Research output: Chapter in Book/Conference proceeding › Conference contribution › peer-review

Abstract

In this work, a multi-scale model of an electrochemically promoted catalytic system is formulated. The model accounts for the controlled migration of backspillover species [O δ- - δ+] from the support to the catalytic surface, when potential is applied between the catalyst and a counter electrode in a solid electrolyte cell. This metal-support interaction leads to a significant alteration of the catalytic activity. To the best of our knowledge, a systematic multi-scale model, which simulates the chemical and electrochemical processes taking place in electrochemically promoted catalytic systems, has not been developed yet. The proposed multi-scale model couples a macroscopic model based on commercial CFD software and an in-house developed efficient implementation of the kinetic Monte Carlo method (kMC) for the simulation of CO oxidation over a deposited on Yttria-Stabilized Zirconia (YSZ) Pt electrode. © 2012 Elsevier B.V.

Original language	English
Title of host publication	Computer Aided Chemical Engineering\|Comput. Aided Chem. Eng.
Publisher	Elsevier BV
Pages	1013-1017
Number of pages	4
Volume	30
DOIs	https://doi.org/10.1016/B978-0-444-59520-1.50061-0
Publication status	Published - 2012
Event	22nd European Symposium on Computer Aided Process Engineering - University College London, Gower Street, London, UK, WC1E 6BT Duration: 17 Jun 2012 → 20 Jun 2012

Conference

Conference	22nd European Symposium on Computer Aided Process Engineering
City	University College London, Gower Street, London, UK, WC1E 6BT
Period	17/06/12 → 20/06/12

Keywords

CFD-kMC coupling
CO oxidation on Pt/YSZ
Electrochemical Promotion of Catalysis
Metal-support interaction
Multiscale modelling of electrocatalysis

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10.1016/B978-0-444-59520-1.50061-0

Cite this

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title = "Multiscale modelling of spillover processes in heterogeneous catalytic systems",

abstract = "In this work, a multi-scale model of an electrochemically promoted catalytic system is formulated. The model accounts for the controlled migration of backspillover species [O δ- - δ+] from the support to the catalytic surface, when potential is applied between the catalyst and a counter electrode in a solid electrolyte cell. This metal-support interaction leads to a significant alteration of the catalytic activity. To the best of our knowledge, a systematic multi-scale model, which simulates the chemical and electrochemical processes taking place in electrochemically promoted catalytic systems, has not been developed yet. The proposed multi-scale model couples a macroscopic model based on commercial CFD software and an in-house developed efficient implementation of the kinetic Monte Carlo method (kMC) for the simulation of CO oxidation over a deposited on Yttria-Stabilized Zirconia (YSZ) Pt electrode. {\textcopyright} 2012 Elsevier B.V.",

keywords = "CFD-kMC coupling, CO oxidation on Pt/YSZ, Electrochemical Promotion of Catalysis, Metal-support interaction, Multiscale modelling of electrocatalysis",

author = "Fragkopoulos, {I. S.} and I. Bonis and C. Theodoropoulos",

year = "2012",

doi = "10.1016/B978-0-444-59520-1.50061-0",

language = "English",

volume = "30",

pages = "1013--1017",

booktitle = "Computer Aided Chemical Engineering|Comput. Aided Chem. Eng.",

publisher = "Elsevier BV",

address = "Netherlands",

note = "22nd European Symposium on Computer Aided Process Engineering ; Conference date: 17-06-2012 Through 20-06-2012",

}

Fragkopoulos, IS, Bonis, I & Theodoropoulos, C 2012, Multiscale modelling of spillover processes in heterogeneous catalytic systems. in Computer Aided Chemical Engineering|Comput. Aided Chem. Eng.. vol. 30, Elsevier BV, pp. 1013-1017, 22nd European Symposium on Computer Aided Process Engineering, University College London, Gower Street, London, UK, WC1E 6BT, 17/06/12. https://doi.org/10.1016/B978-0-444-59520-1.50061-0

TY - GEN

T1 - Multiscale modelling of spillover processes in heterogeneous catalytic systems

AU - Fragkopoulos, I. S.

AU - Bonis, I.

AU - Theodoropoulos, C.

PY - 2012

Y1 - 2012

N2 - In this work, a multi-scale model of an electrochemically promoted catalytic system is formulated. The model accounts for the controlled migration of backspillover species [O δ- - δ+] from the support to the catalytic surface, when potential is applied between the catalyst and a counter electrode in a solid electrolyte cell. This metal-support interaction leads to a significant alteration of the catalytic activity. To the best of our knowledge, a systematic multi-scale model, which simulates the chemical and electrochemical processes taking place in electrochemically promoted catalytic systems, has not been developed yet. The proposed multi-scale model couples a macroscopic model based on commercial CFD software and an in-house developed efficient implementation of the kinetic Monte Carlo method (kMC) for the simulation of CO oxidation over a deposited on Yttria-Stabilized Zirconia (YSZ) Pt electrode. © 2012 Elsevier B.V.

AB - In this work, a multi-scale model of an electrochemically promoted catalytic system is formulated. The model accounts for the controlled migration of backspillover species [O δ- - δ+] from the support to the catalytic surface, when potential is applied between the catalyst and a counter electrode in a solid electrolyte cell. This metal-support interaction leads to a significant alteration of the catalytic activity. To the best of our knowledge, a systematic multi-scale model, which simulates the chemical and electrochemical processes taking place in electrochemically promoted catalytic systems, has not been developed yet. The proposed multi-scale model couples a macroscopic model based on commercial CFD software and an in-house developed efficient implementation of the kinetic Monte Carlo method (kMC) for the simulation of CO oxidation over a deposited on Yttria-Stabilized Zirconia (YSZ) Pt electrode. © 2012 Elsevier B.V.

KW - CFD-kMC coupling

KW - CO oxidation on Pt/YSZ

KW - Electrochemical Promotion of Catalysis

KW - Metal-support interaction

KW - Multiscale modelling of electrocatalysis

U2 - 10.1016/B978-0-444-59520-1.50061-0

DO - 10.1016/B978-0-444-59520-1.50061-0

M3 - Conference contribution

VL - 30

SP - 1013

EP - 1017

BT - Computer Aided Chemical Engineering|Comput. Aided Chem. Eng.

PB - Elsevier BV

T2 - 22nd European Symposium on Computer Aided Process Engineering

Y2 - 17 June 2012 through 20 June 2012

ER -

Multiscale modelling of spillover processes in heterogeneous catalytic systems

Abstract

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Keywords

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