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Computational Catalysis Course Overview

This document provides an overview of the CHE 490: Special Topics in CHE - Computational Catalysis course. It introduces the instructor, guest lecturer, meeting times, assignments, and grading. Key course topics include general catalysis concepts, reaction energies, kinetics, density functional theory, and practical applications. The objective is to introduce computational catalysis principles and illustrate how it can aid catalyst design. Catalysis is discussed as being important across many industries and challenges remain in developing effective, inexpensive catalysts from earth-abundant materials for numerous chemical processes.

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khalid
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5 views18 pages

Computational Catalysis Course Overview

This document provides an overview of the CHE 490: Special Topics in CHE - Computational Catalysis course. It introduces the instructor, guest lecturer, meeting times, assignments, and grading. Key course topics include general catalysis concepts, reaction energies, kinetics, density functional theory, and practical applications. The objective is to introduce computational catalysis principles and illustrate how it can aid catalyst design. Catalysis is discussed as being important across many industries and challenges remain in developing effective, inexpensive catalysts from earth-abundant materials for numerous chemical processes.

Uploaded by

khalid
Copyright
© All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as PDF, TXT or read online on Scribd

CHE 490: Special Topics in CHE

Computational Catalysis
Dr. Hassan Aljama

1
Course introduction
• Course Subject: Computational Catalysis

• Instructor: Dr. Hassan Aljama ([Link]@[Link])

• Guest Lecturer: Dr. Zainab Aithan

2
Course Introduction

• Lectures: Monday and Wesnesday (2:00 pm – 3:15 pm)

• Office Hours: Monday and Wednesday (3:15 pm – 4:15 pm)

• Homework: 6 total homework

• Quizzes: 6 quizzes

3
Class background
• Years in KFUPM

• Research activities/industrial experience

• Background in catalysis

• What does ‘computational’ catalysis mean?

• What do you want to get out of this class?

4
Course Topics
• General concepts in catalysis
• Reaction energies and activation barriers
• Free Energy Diagrams in Catalysis
• Reaction kinetics using computational catalysis
• Scaling relations
• Activity map
• Density Functional Thoery (quick introduction)
• d-band theory
• Nature of the active site
• Electro-catalysis
• Practical applications of computational catalysis

5
Course Textbook
Title: Fundamental Concepts in Heterogeneous Catalysis
Authors: Nørskov, Bligaard, Abild-Pedersen, Studt

(Not required)

6
Course Grading
• Homework: 20%
• Quizzes: 15%
• Midterm: 25%
• Final: 30%
• Attendance: 10%

7
Course Objective
• Introduce basic concepts in computational catalysis
• Provide physical-based principles to the science of catalysis
• Understand the differences between computational and experimental catalysis
• Detailed examples of energy analysis and microkinetic modeling
• Illustrate how computational catalysis can help in catalyst design

Focus is on the concepts!

8
General Ideas
• What is the role of a catalyst?

9
General Ideas
• What is the role of a catalyst?
• Enhancing the chemical reaction
without being consumed

A+B à AB

10
Catalysis is everywhere

11
Catalysis and the Chemical Industry

• In the United States:


• Catalysis accounts for around 10% of GNP
• Over 1 million people work in catalysis
• Around 10% of the total energy use
• Insutry is 90% dependent on catalysis

12
The Catalyst Challenges
• We do not have a catalyst for many processes

Catalyst?
CO2 Fuel

• Any other example?

13
The Catalyst Challenges
• It is highly desirable that a catalyst is made cheaply and is abundant in
nature
Abundance

Atomic Number
14
The Catalyst Challenges
• With population growth, energy is more precious than every

15
The Catalyst Challenges
• Decentralized production

16
The Catalyst Challenges
• Catalysis is the main driver for the chemical industry
• Many processes do not exist today due to lack of a catalyst
• For the major challenges, the catalyst must be effective, cheap and
earth-abundant

• Computational catalysis can enable the discovery of novel catalysts

17
Next Lecture
• General concepts in catalysis

18

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