Pore network modeling of reaction-diffusion in hierarchical porous particles: the effects of microstructure

Abstract

The final publication is available at Elsevier via https://doi.org/10.1016/j.cej.2017.07.139 © 2017. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/A general framework based on pore network modeling is presented for simulation of reactive transport in a porous catalyst with a hierarchy of porosity. The proposed framework is demonstrated in the context of steady state reactive transport inside a nanoporous catalyst particle interlaced with macropores that result from the use of pore-formers. A comprehensive parametric study was performed to examine the influence of structural features namely macroporosity, pore size ratio, and the particle size, as well as transport properties namely pore Damköhler number, on the net reaction rate inside the particle. The results showed that depending on the Damköhler number, increasing the macroporosity does not necessarily improve the catalytic activity of the particle. It was also shown that particles with lower pore size ratios are more kinetically active. The key finding of this work was to demonstrate and quantify how microstructure influences the reactivity of hierarchical porous catalyst particles.Natural Science and Engineering Research Council (NSERC) of Canada Ballard Power System