Multiscale models of electrochemically-promoted large catalytic surfaces

Ioannis S. Fragkopoulos; Constantinos Theodoropoulos

doi:10.5220/0004485401550162

Multiscale models of electrochemically-promoted large catalytic surfaces

Ioannis S. Fragkopoulos, Constantinos Theodoropoulos

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

Abstract

In the current work a multiscale framework for electrochemically promoted catalytic systems is formulated. It integrates a macroscopic model based on commercial CFD software, which simulates the charge transport in the system, and an in-house developed efficient implementation of the kinetic Monte Carlo method for the simulation of reaction-diffusion micro-processes taking place on the catalyst. The "large" catalytic surface is split into a number of smaller "representative" lattices whose total area is only a fraction of the actual catalytic area. Efficient coarse-graining methodologies based on equation free methods (Gear et al., 2002) are employed to simulate the interactions between these lattices including lateral (lattice-to-lattice) transport through diffusion. Hence, the computationally intensive microscopic simulations are handled with efficiency.

Original language	English
Title of host publication	SIMULTECH 2013 - Proceedings of the 3rd International Conference on Simulation and Modeling Methodologies, Technologies and Applications\|SIMULTECH - Proc. Int. Conf. Simul. Model. Methodol., Technol. Appl.
Publisher	Science and Technology Publications Lda
Pages	155-162
Number of pages	7
ISBN (Print)	9789898565693
DOIs	https://doi.org/10.5220/0004485401550162
Publication status	Published - 2013
Event	3rd International Conference on Simulation and Modeling Methodologies, Technologies and Applications, SIMULTECH 2013 - Reykjavik Duration: 1 Jul 2013 → …

Conference

Conference	3rd International Conference on Simulation and Modeling Methodologies, Technologies and Applications, SIMULTECH 2013
City	Reykjavik
Period	1/07/13 → …

Keywords

CFD-KMC coupling
Co oxidation on Pt/YSZ
Electrochemical promotion of catalysis
Gap-tooth method
Lattice-lattice interactions

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10.5220/0004485401550162

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Fragkopoulos, I. S., & Theodoropoulos, C. (2013). Multiscale models of electrochemically-promoted large catalytic surfaces. In SIMULTECH 2013 - Proceedings of the 3rd International Conference on Simulation and Modeling Methodologies, Technologies and Applications|SIMULTECH - Proc. Int. Conf. Simul. Model. Methodol., Technol. Appl. (pp. 155-162). Science and Technology Publications Lda. https://doi.org/10.5220/0004485401550162

Fragkopoulos, Ioannis S. ; Theodoropoulos, Constantinos. / Multiscale models of electrochemically-promoted large catalytic surfaces. SIMULTECH 2013 - Proceedings of the 3rd International Conference on Simulation and Modeling Methodologies, Technologies and Applications|SIMULTECH - Proc. Int. Conf. Simul. Model. Methodol., Technol. Appl.. Science and Technology Publications Lda, 2013. pp. 155-162

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abstract = "In the current work a multiscale framework for electrochemically promoted catalytic systems is formulated. It integrates a macroscopic model based on commercial CFD software, which simulates the charge transport in the system, and an in-house developed efficient implementation of the kinetic Monte Carlo method for the simulation of reaction-diffusion micro-processes taking place on the catalyst. The {"}large{"} catalytic surface is split into a number of smaller {"}representative{"} lattices whose total area is only a fraction of the actual catalytic area. Efficient coarse-graining methodologies based on equation free methods (Gear et al., 2002) are employed to simulate the interactions between these lattices including lateral (lattice-to-lattice) transport through diffusion. Hence, the computationally intensive microscopic simulations are handled with efficiency.",

keywords = "CFD-KMC coupling, Co oxidation on Pt/YSZ, Electrochemical promotion of catalysis, Gap-tooth method, Lattice-lattice interactions",

author = "Fragkopoulos, {Ioannis S.} and Constantinos Theodoropoulos",

year = "2013",

doi = "10.5220/0004485401550162",

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booktitle = "SIMULTECH 2013 - Proceedings of the 3rd International Conference on Simulation and Modeling Methodologies, Technologies and Applications|SIMULTECH - Proc. Int. Conf. Simul. Model. Methodol., Technol. Appl.",

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Fragkopoulos, IS & Theodoropoulos, C 2013, Multiscale models of electrochemically-promoted large catalytic surfaces. in SIMULTECH 2013 - Proceedings of the 3rd International Conference on Simulation and Modeling Methodologies, Technologies and Applications|SIMULTECH - Proc. Int. Conf. Simul. Model. Methodol., Technol. Appl.. Science and Technology Publications Lda, pp. 155-162, 3rd International Conference on Simulation and Modeling Methodologies, Technologies and Applications, SIMULTECH 2013, Reykjavik, 1/07/13. https://doi.org/10.5220/0004485401550162

Multiscale models of electrochemically-promoted large catalytic surfaces. / Fragkopoulos, Ioannis S.; Theodoropoulos, Constantinos.
SIMULTECH 2013 - Proceedings of the 3rd International Conference on Simulation and Modeling Methodologies, Technologies and Applications|SIMULTECH - Proc. Int. Conf. Simul. Model. Methodol., Technol. Appl.. Science and Technology Publications Lda, 2013. p. 155-162.

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

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AU - Theodoropoulos, Constantinos

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AB - In the current work a multiscale framework for electrochemically promoted catalytic systems is formulated. It integrates a macroscopic model based on commercial CFD software, which simulates the charge transport in the system, and an in-house developed efficient implementation of the kinetic Monte Carlo method for the simulation of reaction-diffusion micro-processes taking place on the catalyst. The "large" catalytic surface is split into a number of smaller "representative" lattices whose total area is only a fraction of the actual catalytic area. Efficient coarse-graining methodologies based on equation free methods (Gear et al., 2002) are employed to simulate the interactions between these lattices including lateral (lattice-to-lattice) transport through diffusion. Hence, the computationally intensive microscopic simulations are handled with efficiency.

KW - CFD-KMC coupling

KW - Co oxidation on Pt/YSZ

KW - Electrochemical promotion of catalysis

KW - Gap-tooth method

KW - Lattice-lattice interactions

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DO - 10.5220/0004485401550162

M3 - Conference contribution

SN - 9789898565693

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BT - SIMULTECH 2013 - Proceedings of the 3rd International Conference on Simulation and Modeling Methodologies, Technologies and Applications|SIMULTECH - Proc. Int. Conf. Simul. Model. Methodol., Technol. Appl.

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T2 - 3rd International Conference on Simulation and Modeling Methodologies, Technologies and Applications, SIMULTECH 2013

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Fragkopoulos IS, Theodoropoulos C. Multiscale models of electrochemically-promoted large catalytic surfaces. In SIMULTECH 2013 - Proceedings of the 3rd International Conference on Simulation and Modeling Methodologies, Technologies and Applications|SIMULTECH - Proc. Int. Conf. Simul. Model. Methodol., Technol. Appl.. Science and Technology Publications Lda. 2013. p. 155-162 doi: 10.5220/0004485401550162

Multiscale models of electrochemically-promoted large catalytic surfaces

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