报告人：Prof. Michail Stamatakis (University of Oxford)
报告题目：Theory-Guided Innovation in C-H Bond Activation on Inorganic Solid Catalysts
报告时间：2026年7月17日（周五）下午13:30
报告地点：909 B厅
报告摘要：
Methane is a greenhouse gas of major concern, having ~80 times the long-term warming potential of CO2, and is estimated by the International Energy Agency to be “responsible for around 30% of the current rise in global temperature”. Hence, there is a clear motivation and an excellent opportunity for on-site upgrading of oil/shale/natural gas-derived methane or biomethane to useful products. However, C-H bonds in alkanes are notoriously stable, making these compounds challenging to valorise. Theory and simulation can aid in the discovery of catalytic materials that can accelerate such conversions by pinpointing highly promising materials, thereby saving time in trial-and-error experimentation.
In this talk, we will showcase highlights from our recent theoretical/computational research efforts in the context of alkane valorisation, encompassing conversions such as methane to syngas or higher hydrocarbons, and propane to propylene. We will specifically discuss our density functional theory (DFT) calculations and kinetic Monte Carlo (KMC) simulations to navigate the design spaces and predict the kinetic performance of promising catalysts belonging to two classes of inorganic materials: single-atom (highly dilute) alloys and carbide-supported transition metal nanoclusters. Our results demonstrate that computational chemistry approaches can deliver significant insight and support the development of superior catalytic materials for challenging chemical transformations.
个人简介：
Michail Stamatakis is Professor of Computational Inorganic Chemistry in the Department of Chemistry at the University of Oxford. He joined the Department in Sep. 2023, prior to which he was an academic in the Chemical Engineering Department at University College London. He leads a group that develops and applies multiscale computational approaches to understand how heterogeneous catalysts accelerate chemical reactions. He is known for his kinetic Monte Carlo software Zacros (https://zacros.org/), which implements the approaches he develops and has been licensed to more than 1400 users worldwide. Michail’s research has received awards from, among others, the Royal Society of Chemistry (Faraday Division Horizon Prize, 2022), as well as the Alexander von Humboldt Foundation (Friedrich Wilhelm Bessel Research Award, 2023). He is Fellow of the Royal Society of Chemistry and the UK Higher Education Academy.