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Lecture 2 - Introduction To Catalysis

This lecture discusses general concepts in catalysis. It outlines the role of catalysts in enhancing chemical reactions by reducing activation barriers without being consumed. The three main types of catalysts are described as heterogeneous, homogeneous, and enzyme catalysts. Ammonia synthesis is presented as a key example of an industrial catalytic process, noting its historical significance and energy demands. The next lecture will cover reaction energies and activation barriers from a thermodynamics perspective.

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102 views21 pages

Lecture 2 - Introduction To Catalysis

This lecture discusses general concepts in catalysis. It outlines the role of catalysts in enhancing chemical reactions by reducing activation barriers without being consumed. The three main types of catalysts are described as heterogeneous, homogeneous, and enzyme catalysts. Ammonia synthesis is presented as a key example of an industrial catalytic process, noting its historical significance and energy demands. The next lecture will cover reaction energies and activation barriers from a thermodynamics perspective.

Uploaded by

khalid
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
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CHE 490: Special Topics in CHE

Computational Catalysis
Lecture#2: General concepts in catalysis

1
General Information
• Office Hours: 1 – 2 pm (Monday and Wednesday) @Building 16,
Room-260

2
Lecture Outline
• Role of the catalyst in a chemical reaction
• Types of catalysts
• Catalyst examples

3
Role of the Catalyst
• Enhancing the chemical reaction
without being consumed

A+B à AB

4
Role of the Catalyst
• Enhancing the chemical reaction • With a catalyst:
without being consumed
• A + * à A*
A+B à AB
• B + * à B*

• A* + B*à AB + 2*

5
Role of the Catalyst
• Enhancing the chemical reaction without • With a catalyst:
being consumed

• A + * à A*
A + B à AB
• B + * à B*

• A* + B*à AB + 2*

• A catalyst makes the reaction significantly


faster by reducing the activation barrier

6
Types of Catalysts

Catalysis

Heterogenous Homogenous Enzyme


Catalysis Catalysis Catalysis

7
Types of Catalysts: Heterogenous Catalysts
• The most common type of catalysis Ru-based catalyst for ammonia synthesis

• Catalyst is in a different phase from


the reactants/products
• Allows easy separation of products
from catalyst
• Good flow for reactors MgO for CH4 activation

• Tolerate high temperatures and


pressures

Ref [1]: Science 294, 1508 (2001)


Ref [2]: JPCC, 121, 30, 16440–16446 (2017)
8
Types of Catalysts: Homogenous Catalysts
• Molecules in solution
• Advantages:
• Good control of catalyst structure
• High activity and selectivity is practical
• Disavantages:
• Difficult separation from
reactants/products

Ref [1]: J. Catalysis 287 (2012)

9
Types of Catalysts: Enzyme Catalysts
• Highly specializes proteins
• Very selective

• Enzymes are the main controlling mechanism


of chemical processes in living organisms

Ref [1]: J. Nature 387, 370 (1997)

10
Types of Catalysts

Catalysis

Heterogenous Homogenous Enzyme


Catalysis Catalysis Catalysis

In this course, the focus will be on hetergenous catalysis (although the


concepts are equally applicable to other types of catalysts
11
Example of Catalysts
• Ammonia synthesis:

• Ammonia synthesis accounts for


around 2% of the total world
energy consumption!

Ref [1]: J. Nature 400, 415 (1999)

12
Example of Catalysts
• Ammonia synthesis: • Invented by Haber-Bosch in
Germany in the 20th century

• Ammonia synthesis accounts for


around 2% of the total world
energy consumption! They received Nobel prize in 1918
and 1931
13
Example of Catalysts
• Ammonia synthesis: • Ammonia is an essential fertilizer

• Before the Haber-Bosch process,


ammonia was mined and not
indsutrially produced in massive
• Ammonia synthesis accounts for quantities
around 2% of the total world
energy consumption!

14
Example of Catalysts
• Ammonia synthesis: • Most important discovery of the
20th century

• Ammonia synthesis accounts for


around 2% of the total world
energy consumption!

Ref [1]: J. Nature 400, 415 (1999)

15
Example of Catalysts
• Haber-Bosch process takes place
at elevated temperatures and
pressures

16
Example of Catalysts
• Haber-Bosch process takes place • Computational Catalysis is used
at elevated temperatures (>700 in invent a new process
K) and pressures (>100 atm)

• Though the process was


invented >100 years ago, there is
no better alternative

• A decentralized process that is


less energy intensive is needed
Ref [1]: J. Energy and Environmental Sciences 7 (2017)

17
Types of Catalysts

18
Types of Catalysts

19
Lecture Summary
• Role of the catalyst in a chemical reaction is to speed-up the reaction
without being consumed
• There are 3 types of catalysts: heterogenous, homogenous and
enzymes
• Ammonia synthesis is an example of an essential catalyst

20
Next Lecture
• Reaction energies and activation barriers (thermodynamics)

21

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