Selectivity driven design of bimetallic ethylene epoxidation catalysts from first principles Academic Article

abstract

• The sequence of key elementary steps for ethylene epoxidation on silver was developed from surface science experiments and computational chemistry. This molecular-level mechanistic information was used as an input in computational screening of potential bimetallic alloy catalysts. The aim of the computational screening was to identify a catalyst that would offer higher selectivity to ethylene oxide (EO) than the traditional monometallic silver catalyst. Computational screening led to formulation of a new Cu/Ag alloy that is more selective than Ag to EO. These predictions were verified by steady-state experiments with monolith-supported catalysts. 2004 Elsevier Inc. All rights reserved.

authors

• Barteau, Mark

published proceedings

• JOURNAL OF CATALYSIS

author list (cited authors)

• Linic, S., Jankowiak, J., & Barteau, M. A.

citation count

• 170

complete list of authors

• Linic, S||Jankowiak, J||Barteau, MA

publication date

• June 2004

publisher

• Elsevier  Publisher

published in

• Journal of Catalysis  Journal

keywords

• Ag
• Catalysis By Alloys
• DFT
• Ethylene Oxide
• High-throughput Computation
• Rational Catalyst Design
• Selective Oxidation

Digital Object Identifier (DOI)

• 10.1016/j.jcat.2004.03.007

start page

• 489

end page

• 493

volume

• 224

issue

• 2

URL

• http://dx.doi.org/10.1016/j.jcat.2004.03.007