Molecular Traffic Control in a 3D network of single file channels and fast reactivity

TL;DR

This paper investigates how molecular traffic control (MTC) can enhance catalytic reactivity in 3D porous solids, using simulations and analytical models to quantify the effect and its dependence on grain size.

Contribution

It extends a 2D model of MTC to three dimensions and provides a quantitative analysis of reactivity enhancement in the fast reactivity limit.

Findings

Efficiency ratio decreases inversely with grain diameter.

MTC can significantly improve catalytic reactivity in porous solids.

Analytical and simulation results agree on the MTC effect's dependence on grain size.

Abstract

We study the conditions for reactivity enhancement of catalytic processes in porous solids by use of molecular traffic control (MTC) as a function of grain size. We extend a recently introduced two dimensional model system to three dimensions. With dynamic Monte-Carlo simulations and analytical solution of the associated Master equation we obtain a quantitative description of the MTC effect in the limit of fast reactivity. The efficiency ratio (compared with a topologically and structurally similar reference system without MTC) is inversely proportional to the grain diameter.