OF75 A DFT Study of Peroxide Decomposition over Copper and Cobalt Sites within Metal-Organic Frameworks

Friday, June 10, 2011: 10:40 AM
Ambassador Ballroom 3 (Detroit Marriott Hotel at the Renaissance Center )
Patrick J. Ryan, Randall Q. Snurr and Linda J. Broadbelt, Chemical and Biological Engineering, Northwestern University, Evanston, IL
Density functional theory calculations were employed to investigate hydroperoxide decomposition reactions over metal sites within metal-organic frameworks.  Results imply that periodic copper and cobalt sites are not catalytically active, while undercoordinated metal sites on the surface could catalyze these reactions of interest.

Extended Abstracts: