Ethylene epoxidation on silver: From fundamental studies to rational catalyst design.

Rational catalyst design utilized first principles to quantitatively predict activity and/or selectivity patterns of surface reactions and to provide directions for catalyst design and improvement. Surface oxametallacycles were key intermediates in selective olefin epoxidation. Selectivity was determined by competing ring closure of the oxametallacycle, which led to ethylene oxide, and isomerization reaction of the oxametallacycle, which led to undesirable products. Cesium, a promoter used in industrial catalysts, enhanced the selectivity to ethylene oxide via long-range dipole-dipole interactions. Computational screening predicted that a Cu/Ag alloy would give enhanced selectivity for ethylene epoxidation. This is an abstract of a paper presented at the 227th ACS National Meeting (Anaheim, CA 3/28/2004-4/1/2004).

Ethylene epoxidation on silver: From fundamental studies to rational catalyst design. Conference Paper