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SUMMARY:Theoretical investigations of chemical reactions on 2D MXenes and 
 metal surfaces - Kaifeng Niu\, University of Cambridge
DTSTART:20241010T130000Z
DTEND:20241010T133000Z
UID:TALK222871@talks.cam.ac.uk
CONTACT:Kang Wang
DESCRIPTION:Catalysis lies in the heart of chemical reactions as it plays 
 a critical role in accelerating the chemical transformation to target prod
 ucts. However\, environmental issues arise as the applications of catalyti
 c technologies and current synthetic approaches such as pollution from und
 esirable byproducts and massive emission of carbon dioxides due to the usa
 ge of fossil fuels. This calls for developing improved strategies for fabr
 icating new materials with highly efficient catalytic properties\, which r
 equires fundamental understandings of mechanisms for target chemical react
 ions and origins of catalysts’ activity. Within the framework of density
  functional theory (DFT)\, various types of chemical reactions are investi
 gated\, in which chemical reactions relevant for heterogeneous catalysis a
 re considered on two-dimensional transition metal carbides (2D MXenes)\, a
 nd chemical reactions for synthesizing organic nanostructures are studied 
 on metal surfaces. Our results show that first-principles calculations pro
 vide powerful tools for extrapolating structural-activity correlation of c
 atalysts\, unravel formation mechanisms of organic materials synthesized v
 ia on-surface reactions\, and design effective catalysts towards CO2. The 
 expectation is our work will contribute with important pieces of informati
 on to pave the way for the rational design of high-efficient catalysts for
  various reactions and shed lights on developing synthetic strategies of u
 nprecedented organic materials.
LOCATION:West 2\, West Hub
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