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宾夕法尼亚州立大学Michael Janik教授：Intermetallics for catalytic active site design (I & II)
- 来源：
- 学校官网
- 收录时间：
- 2025-03-17 11:31:36
- 时间：
- 2025-02-21 09:00:00
- 地点：
- 逸夫工程馆105
- 报告人：
- Michael Janik
- 学校：
- -/-
- 关键词：
- catalysis,intermetallics,density functional theory,microkinetic modeling,machine learning,hydrogenation
- 简介：
- Catalysis research aims to correlate the composition and structure of active sites with catalytic activity and selectivity toward target products. Intermetallics - well-ordered multiphase metal systems - provide a platform for controlling the structure and composition of active sites.
- -/- 165
报告介绍：
In this lecture, I will present our work combining density functional theory (DFT) and microkinetic modeling (MKM), high-throughput and machine learning approaches, as well as experimental efforts, to design active sites for selective hydrogenation reactions. The catalytic differences between isolated Pd monomers, Pd3 trimers, and Pd-M-Pd (M=Cu, Ag,Au) sites in the γ-brass intermetallic system will be shown through the integration of DFT, MKM, and experimental studies. Following an in-depth analysis of this system, we will discuss the development of a high-throughput, machine-learning driven computational workflow for predictively designing selective sites for various hydrogenation reactions.
报告人介绍：
Michael Janik is a professor in the Department of Chemical Engineering at Pennsylvania State University and Deputy Director of the Institute for Energy and the Environment. His research focuses on computational catalysis, using computational methods to understand and design materials and theories for alternative energy conversion systems.
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