Fast estimation of reaction rates in spherical and non-spherical porous catalysts

Wakefield, John P.; Lattanzi, Aaron M.; Pecha, M. Brennan; Ciesielski, Peter N.; Capecelatro, Jesse

doi:10.1016/j.cej.2022.139637

Fast estimation of reaction rates in spherical and non-spherical porous catalysts

Journal Article · Thu Oct 20 00:00:00 EDT 2022 · Chemical Engineering Journal

DOI:https://doi.org/10.1016/j.cej.2022.139637· OSTI ID:1903769

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University of Michigan, Ann Arbor, MI (United States)
National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Here we present a methodology for modeling multi-step reaction rates in porous catalyst particles for use in CFD-DEM and two fluid models. Single-step effectiveness factors based on a Thiele modulus, while useful, cannot accurately capture the cascading reaction systems common in high temperature vapor-phase chemical reactors like fluidized catalytic cracking units and catalytic biomass fast pyrolysis systems. Instead, multi-step effectiveness vectors derived from steady-state solutions to the governing reaction-diffusion equations are needed. Solutions for various catalyst shapes are presented, including spheres, cylinders, and prisms. Computational challenges inherent in repeated evaluation of reaction rates with diffusion limitations are discussed, and an efficient implementation based on pre-computed lookup tables is proposed and demonstrated on a simulation of a fluidized bed reactor. Open-source code is provided for the compilation of reaction rate tables for use in ODE, DEM, and two-fluid models.

View Accepted Manuscript (DOE)

Research Organization:: National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Sponsoring Organization:: USDOE; USDOE Office of Energy Efficiency and Renewable Energy (EERE), Office of Sustainable Transportation. Bioenergy Technologies Office (BETO)

Grant/Contract Number:: AC36-08GO28308

OSTI ID:: 1903769

Alternate ID(s):: OSTI ID: 1961493

Report Number(s):: NREL/JA-2800-83458; MainId:84231; UUID:e59b2251-4b08-4c7d-b4f7-886bba924490; MainAdminID:68224

Journal Information:: Chemical Engineering Journal, Journal Name: Chemical Engineering Journal Journal Issue: Part 1 Vol. 454; ISSN 1385-8947

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
42 ENGINEERING
catalysis
chemical reaction engineering
effectiveness factor
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Fast estimation of reaction rates in spherical and non-spherical porous catalysts

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