Joseph Han1, Kuo-Wei Huang2, Robert M. Waymouth3, Ankan Paul1, and Charles B. Musgrave3. (1) Chemical Engineering, Stanford University, 380 Roth Way, Stanford, CA 94305-5025, (2) Chemistry, Stanford University, Stauffer I, Stanford, CA 94305-5025, (3) Stanford University, Dept. of Chemistry, Stanford, CA 94305-5080
We use density functional theory to investigate the catalystic mechanisms of ethylene and styrene polymerization and methane to methanol conversion by Ti-TEMPO and Catalytica, respectively. Based on insight gained from calculation of the mechanism and energetics of these reactions we designed several new catalysts and showed theoretically that these catalysts are superior to those previously investigated. Experimental studies have confirmed these results for the case of Ti-TEMPO polymerization and are underway for confirming new methane to methanol catalysts.