# Multiscale Models of Electrochemically-Promoted Large Catalytic Surfaces

### Ioannis S. Fragkopoulos, Constantinos Theodoropoulos

#### 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