Analytical and computational study of cascade reaction processes in catalytic fibrous membranes

TL;DR

This study investigates the efficiency of cascade catalytic reactions in fibrous membranes with incompatible catalysts, using computational models to analyze how flow and catalyst placement affect reaction performance.

Contribution

It introduces a combined computational and theoretical approach to optimize cascade reactions on fibrous membranes with spatially separated catalysts.

Findings

Reaction efficiency decreases with higher flow speed.

Total product yield increases with higher flow speed due to increased mass flux.

Proximity of catalysts on a single fiber enhances efficiency even at high flow speeds.

Abstract

Multistep catalytic reactions use two different catalysts for the $A\to B$ and the subsequent $B\to C$ reaction, respectively. Often the employed catalysts are chemically incompatible, such as acid-base systems, which prohibits simple mixing in one solution. In this work, we study the efficiency of reactors where the incompatible catalytic sites are immobilized on fibrous membranes. We compare a lattice Boltzmann based solver for the advection-diffusion-reaction equation, a random walk particle tracking method and a simple theoretical model to investigate the reaction efficiency as a function of two dimensionless control parameters: the P\'eclet and the Damk\"ohler number. We find that, while the efficiency decreases with higher flow speed (due to the reduced reaction time), the total production nevertheless increases due to the higher mass flux in most cases. Our results further show that, even at high flow speeds, spatial proximity of the two catalysts increases reaction efficiency, which supports recent experimental efforts to locate both catalysts on a single fiber in a side-by-side geometry.