Theoretical investigations of chemical reactions on 2D MXenes and metal surfaces

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• Kaifeng Niu, University of Cambridge
• Thursday 10 October 2024, 14:00-14:30
• West 2, West Hub.

If you have a question about this talk, please contact Kang Wang.

Catalysis lies in the heart of chemical reactions as it plays a critical role in accelerating the chemical transformation to target products. However, environmental issues arise as the applications of catalytic technologies and current synthetic approaches such as pollution from undesirable byproducts and massive emission of carbon dioxides due to the usage of fossil fuels. This calls for developing improved strategies for fabricating new materials with highly efficient catalytic properties, which requires fundamental understandings of mechanisms for target chemical reactions and origins of catalysts’ activity. Within the framework of density functional theory (DFT), various types of chemical reactions are investigated, in which chemical reactions relevant for heterogeneous catalysis are considered on two-dimensional transition metal carbides (2D MXenes), and chemical reactions for synthesizing organic nanostructures are studied on metal surfaces. Our results show that first-principles calculations provide powerful tools for extrapolating structural-activity correlation of catalysts, unravel formation mechanisms of organic materials synthesized via on-surface reactions, and design effective catalysts towards CO2 . The expectation is our work will contribute with important pieces of information to pave the way for the rational design of high-efficient catalysts for various reactions and shed lights on developing synthetic strategies of unprecedented organic materials.

This talk is part of the Lennard-Jones Centre series.

This talk is included in these lists:

• Hanchen DaDaDash
• Lennard-Jones Centre
• West 2, West Hub

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