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Catalysis02:50

Catalysis

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Alkenes undergo reduction by the addition of molecular hydrogen to give alkanes. Because the process generally occurs in the presence of a transition-metal catalyst, the reaction is called catalytic hydrogenation.
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Understanding catalytic CO2 and CO conversion into methanol using computational fluid dynamics.

Stylianos Kyrimis1, Matthew E Potter1, Robert Raja1

  • 1University of Southampton, University Road, Highfield, Southampton, SO17 1BJ, UK. r.raja@soton.ac.uk l.armstrong@soton.ac.uk.

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|April 19, 2021
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Summary
This summary is machine-generated.

Investigating direct carbon monoxide (CO) hydrogenation in methanol synthesis reveals complex reaction kinetics. A computational fluid dynamics model clarifies CO hydrogenation

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Area of Science:

  • Chemical Engineering
  • Catalysis Science
  • Reaction Kinetics

Background:

  • Methanol synthesis from CO2/CO/H2 is extensively studied.
  • The precise role of direct CO hydrogenation in kinetic models remains unclear.
  • Accurate kinetic modeling is crucial for process optimization.

Purpose of the Study:

  • To investigate the impact of direct CO hydrogenation on methanol synthesis kinetics.
  • To develop and validate a computational fluid dynamics (CFD) model for fixed-bed reactors.
  • To compare kinetic models with and without direct CO hydrogenation.

Main Methods:

  • Development of a CFD model for methanol synthesis.
  • Incorporation of two distinct kinetic models: one including CO hydrogenation, one excluding it.
  • Simulation of fixed-bed reactor performance under varying conditions.

Main Results:

  • Including CO hydrogenation enhances model complexity and accuracy.
  • The model predicts potential inhibitions from H2O more effectively.
  • CFD analysis provides insights into spatial species concentration and temperature variations.
  • Reaction rate magnitudes were accurately predicted.

Conclusions:

  • Direct CO hydrogenation plays a significant role in methanol synthesis kinetics.
  • CFD modeling is a valuable tool for understanding and optimizing methanol synthesis reactors.
  • The validated model supports advancements in catalyst and reactor engineering.