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From Model to Mechanism in Heterogeneous Catalysis
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Europe/Berlin
Online (Zoom): https://us06web.zoom.us/j/86922089291
Online (Zoom): https://us06web.zoom.us/j/86922089291
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Join us for this webinar, consisting of expert talks and interactive hands-on sessions, on the modeling of heterogeneous catalysis with FHI-aims.
Heterogeneous catalysis plays a pivotal role in numerous industrial processes, from chemical manufacturing to energy production and environmental remediation. These catalytic systems, where reactants and catalysts exist in different phases, are responsible for a significant portion of chemical manufacturing processes worldwide and are essential for addressing global challenges in sustainability, energy efficiency, and green chemistry. Despite their widespread use, the atomic-scale mechanisms underlying catalytic activity and selectivity remain challenging to understand, limiting our ability to design more efficient catalysts through rational approaches.
Computational modeling using density functional theory (DFT) has proven to be an important tool for understanding the complex interplay between catalyst structure and function. In this webinar, we will explore how advanced DFT approaches using FHI-aims can provide crucial insights into heterogeneous catalysis systems. Ray Miyazaki will showcase his work on silica-supported cobalt catalysts for CO2 hydrogenation, which has implications for both industrial applications and understanding chemistry at hydrothermal vents.
The webinar will demonstrate how the metal-support interactions can reveal the fundamental mechanisms that control catalytic selectivity. It will also demonstrate how support modifications with various metals (Mg, Al, Ca, Ti, and Zr) influence catalyst performance and will showcase the transition from quantum-mechanical models to mechanistic understanding. Additionally, it will be shown how artificial intelligence approaches can be integrated with DFT calculations to identify key physicochemical parameters—"materials genes"—that correlate with catalytic performance and guide the design of improved catalysts.
What will be covered?
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Discover how to model heterogeneous catalysts using state-of-the-art electronic structure methods.
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Learn practical approaches for calculating adsorption energies, charge transfer, and other critical parameters in catalytic systems.
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Understand methods for correlating computational results with experimental findings to explain reaction mechanisms.
- Participate in a guided hands-on demonstration on cloud resources to learn how to run these workflows with FHI-aims.
Both the webinar and hands-on session are free to attend without registration. The hands-on session addresses novice users of FHI-aims, but may also be interesting to experienced users. Following along and running the calculations in the AWS cloud is completely free, allowing you to gain practical experience with FHI-aims.
We provide resources for running the calculations during the hands-on session, but you need to register in advance to obtain access to the compute resources.
Register now!
Speakers:
Talk 1: An Introduction to the FHI-aims Software Package
Konstantin Lion
Software Scientist and Industry Relations Officer, MS1P e.V., Germany
Talk 2: Density Functional Theory Approaches for Modeling Heterogeneous Catalysis
Ray Miyazaki
Assistant Professor, Institute for Catalysis, Hokkaido University, Japan
When?
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Webinar Talks + Q&A Wednesday, 02.04.2025: 08:00 - 09:30 EDT (USA East) 14:00 - 15:30 CEST (Europe) 17:30 - 19:00 IST (India)
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Hands-On and Discussions Session 1 Thursday, 03.04.2025: 09:00 - 10:30 CEST (Europe) 12:30 - 14:00 IST (India) 15:00 - 16:30 CST (China) 16:00 - 17:30 JST (Japan) |
Hands-On and Discussions Session 2 Thursday, 03.04.2025: 06:30 - 08:00 PDT (USA Pacific) 09:30 - 11:00 EDT (USA East) 15:30 - 17:00 CEST (Europe)
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Please choose the hands-on and discussion block that fits your schedule the best.
The hands-on session will assume a basic understanding of the FHI-aims input files. If you don't have experience with FHI-aims, you can learn the first steps from this short YouTube video:
The Basics of FHI-aims
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