Journal
CHEMENGINEERING
Volume 4, Issue 4, Pages -Publisher
MDPI
DOI: 10.3390/chemengineering4040062
Keywords
CO2 reduction; methanol; methane; thermodynamics; kinetics; reactor design
Categories
Funding
- UZH-UFSP program LightCheC
- BFE
- FOGA (SmartCat Project)
- Swiss National Science Foundation [200021_144120, 172662]
- Swiss National Science Foundation (SNF) [200021_144120] Funding Source: Swiss National Science Foundation (SNF)
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The realistic numerical simulation of chemical processes, such as those occurring in catalytic reactors, is a complex undertaking, requiring knowledge of chemical thermodynamics, multi-component activated rate equations, coupled flows of material and heat, etc. A standard approach is to make use of a process simulation program package. However for a basic understanding, it may be advantageous to sacrifice some realism and to independently reproduce, in essence, the package computations. Here, we set up and numerically solve the basic equations governing the functioning of plug-flow reactors (PFR) and continuously stirred tank reactors (CSTR), and we demonstrate the procedure with simplified cases of the catalytic hydrogenation of carbon dioxide to form the synthetic fuels methanol and methane, each of which involves five chemical species undergoing three coupled chemical reactions. We show how to predict final product concentrations as a function of the catalyst system, reactor parameters, initial reactant concentrations, temperature, and pressure. Further, we use the numerical solutions to verify the thermodynamic limit of a PFR and a CSTR, and, for a PFR, to demonstrate the enhanced efficiency obtainable by looping and sorption-enhancement.
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