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          Institute: Fritz-Haber-Institut     Collection: Inorganic Chemistry     Display Documents



  history
ID: 462670.0, Fritz-Haber-Institut / Inorganic Chemistry
Alloy catalyst in a reactive environment: The example of Ag-Cu particles for ethylene epoxidation
Authors:Piccinin, Simone; Zafeiratos, Spiros; Stampfl, Catherine; Hansen, Thomas W.; Hävecker, Michael; Teschner, Detre; Bukhtiyarov, Valerii I.; Girgsdies, Frank; Knop-Gericke, Axel; Schlögl, Robert; Scheffler, Matthias
Language:English
Research Context:alloy catalysts
Date of Publication (YYYY-MM-DD):2010-01-22
Title of Journal:Physical Review Letters
Journal Abbrev.:Phys. Rev. Lett.
Volume:104
Issue / Number:3
Start Page:035503-1
End Page:035503-4
Copyright:© 2010 The American Physical Society
Review Status:Peer-review
Audience:Experts Only
Abstract / Description:Combining first-principles calculations and in situ photoelectron spectroscopy, we show how the composition and structure of the surface of an alloy catalyst is affected by the temperature and pressure of the reagents. The Ag-Cu alloy, recently proposed as an improved catalyst for ethylene epoxidation, forms a thin Cu-O surface oxide, while a Ag-Cu surface alloy is found not to be stable. Several possible surface structures are identified, among which the catalyst surface is likely to dynamically evolve under reaction conditions.
Free Keywords:epoxidation of ethylene; DFT calculations;
External Publication Status:published
Document Type:Article
Communicated by:Robert Schlögl
Affiliations:Fritz-Haber-Institut/Theory
Fritz-Haber-Institut/Inorganic Chemistry/Electronic Structure and Adsorption / Metals
Fritz-Haber-Institut/Inorganic Chemistry/Inorganic Chemistry
External Affiliations:School of Physics, The University of Sydney, Sydney, New South Wales 2006, Australia
CNR-INFM DEMOCRITOS National Simulation Center, Theory@Elettra Group, Trieste, Italy
LMSPC-UMR 7515 du CNRS, Strasbourg, France Boreskov Institute of Catalysis, SB RAS, Novosibirsk 630090, Russia
Identifiers:URL:http://dx.doi.org/10.1103/PhysRevLett.104.035503 [Open Access]
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