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Carbon Deposition in

Heterogeneous Catalysis

2012 COMSOL. All rights reserved.

Background and Motivation


Heterogeneous Catalysis
Characteristics: different phases for reactants and
catalyst (gas/liquid and solid);
Processes: porous media flow, chemical reaction, surface
chemistry, diffusion, dispersion, etc.;
Rate-controlled: reaction rate constants, catalytic active
site.

Some Applications
Reactants (gas)+catalyst (solid): nanofibrous carbon
(NFC), exhaust treatment, ammonia synthesis, Sulfuric
acid synthesis, etc.;
Reactants (liquid)+catalyst (solid): margarine
production.

Model description
This example investigates the thermal
decomposition of methane over a solid Ni-Al2O3
catalyst. Hydrogen gas and solid carbon are
formed as products. Carbon deposits affect the
catalyst activity as well as the porosity and fluid
flow through the reactor.

Geometry and Operating


Conditions
Geometry
Dimension: 2D;
Free channels for inlet and outlet, porous media for
middle section;
Size: 1 0.4 (m).

Operating
conditions
Reaction: atmospheric pressure, temperate between 490
590 oC

Modeling
Processes modeled by COMSOL
Carbon decomposition chemical reaction;
Catalyst deactivation;
Variable porosity and permeability distribution in a
porous media;
Mass transport of reactants along a reactor;
Heat transfer along a reactor;
Momentum transfer along a reactor.

Modeling Interfaces
Reaction Engineering
For kinetics investigation

Transport of Diluted Species


For mass transport and reactions

Free and Porous Media Flow


For calculating velocity field

Domain ODE
For calculating varying porosity

Results from Reaction Engineering

Concentration transients of
methane, hydrogen and
deposited carbon as methane
decomposes over a Ni/Al2O3
catalyst

Deactivation of catalyst during methane


decomposition. The activity of catalyst
decreases rapidly at the early stage of
reaction, then decreases slowly.

Result

Comparison of
concentration transients
under two conditions of
catalyst:
1) deactivation (unlocked)
2) constant activity 1
(locked)

Results
Porosity distribution

Result from the coupled model

Velocity flow field in the 2D


reactor at reacting time
4000 s.

Distribution of pressure in the


reactor for reacting gas passing
through a clean catalyst under
transient state at reacting time
4000 s.

Result from the coupled model

Concentration distribution of CH4


and H2 along the center line of
reactor under fully coupled physics
interfaces at different reacting
times.

Permeability distribution along


the center line of reactor at
different reacting times

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