Ethylene epoxidation on silver: From fundamentals to rational catalyst design.

Rational catalyst design uses first principles to quantitatively predict activity and/or selectivity patterns of surface reactions and to provide directions for catalyst design and improvement. The first stable surface oxametallacycles on Ag surfaces were synthesized. Density functional theory computations produced a reaction coordinate for ethylene epoxidation on silver, leading to a micro-kinetic model for the process from first principles. Selectivity was determined by competing ring closure and isomerization reactions of the oxametallacycle. Cu/Ag bimetallic catalysts achieved much higher selectivity to ethylene oxide than the Ag catalyst for a wide range of conditions. This is an abstract of a paper presented at the 229th ACS National Meeting (San Diego, CA 3/13-17/2005).

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