Multiscale Models of Electrochemically-Promoted Large Catalytic Surfaces

Ioannis S. Fragkopoulos, Constantinos Theodoropoulos

2013

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.

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Paper Citation


in Harvard Style

S. Fragkopoulos I. and Theodoropoulos C. (2013). Multiscale Models of Electrochemically-Promoted Large Catalytic Surfaces . In Proceedings of the 3rd International Conference on Simulation and Modeling Methodologies, Technologies and Applications - Volume 1: SIMULTECH, ISBN 978-989-8565-69-3, pages 155-162. DOI: 10.5220/0004485401550162


in Bibtex Style

@conference{simultech13,
author={Ioannis S. Fragkopoulos and Constantinos Theodoropoulos},
title={Multiscale Models of Electrochemically-Promoted Large Catalytic Surfaces},
booktitle={Proceedings of the 3rd International Conference on Simulation and Modeling Methodologies, Technologies and Applications - Volume 1: SIMULTECH,},
year={2013},
pages={155-162},
publisher={SciTePress},
organization={INSTICC},
doi={10.5220/0004485401550162},
isbn={978-989-8565-69-3},
}


in EndNote Style

TY - CONF
JO - Proceedings of the 3rd International Conference on Simulation and Modeling Methodologies, Technologies and Applications - Volume 1: SIMULTECH,
TI - Multiscale Models of Electrochemically-Promoted Large Catalytic Surfaces
SN - 978-989-8565-69-3
AU - S. Fragkopoulos I.
AU - Theodoropoulos C.
PY - 2013
SP - 155
EP - 162
DO - 10.5220/0004485401550162