[原分所演講] IAMS Lecture on April 13, 3:30pm, Dr. Poe Lecture Hall, Prof. Notker Rösch
消息來源：原分所
截止日期：2017-04-13
IAMS Lecture Announcement
中研院原分所演講公告
Title: Olefin Coupling at Faujasite-Supported Rh(I) Centers – Challenges in Modeling Single-Site Catalysis
Speaker: Prof. Notker Rösch (Institute of High Performance Computing, Agency for Science, Technology and Research, Singapore
& Department Chemie and Catalysis Research Center, Technische Universität München TUM, Germany)
Time: 3:30 PM, April 13 (Thursday), 2017
Place: Dr. Poe Lecture Hall, IAMS (本所浦大邦講堂 臺大校園內)
Contact: Dr. Chia-Lung Hsieh 謝佳龍博士
Abstract:
Modeling heterogeneous catalysis is challenging because usually the active site is unknown and has to be explored by computing the mechanism on each likely candidate. Single-site catalysis experiments, aiming at unraveling the catalytic cycle, are especially helpful to computational catalysis, due to the detailed information provided about the active site. Experimental work addressed the selectivity in the conversion of ethene to n-butene or ethane on site-isolated rhodium complexes and small rhodium clusters, supported in a channel of a faujasite [P. Serna, B. C. Gates, Angew. Chem. Int. Ed. 2011, 50, 5528]. Under ethene-rich conditions, [Rh(ethene)2]+ complexes were experimentally found to catalyze predominantly C–C coupling, whereas under hydrogen-rich conditions small Rh clusters are responsible for producing ethane. We examined computationally the mechanism and the selectivity of this system for the varying feed. This computational catalysis study highlights how modeling can substantially contribute to the understanding of the catalytic mechanism at work, even in cases where detailed experimental information about the active site and extensive spectroscopic studies are available.
中研院原分所演講公告
Title: Olefin Coupling at Faujasite-Supported Rh(I) Centers – Challenges in Modeling Single-Site Catalysis
Speaker: Prof. Notker Rösch (Institute of High Performance Computing, Agency for Science, Technology and Research, Singapore
& Department Chemie and Catalysis Research Center, Technische Universität München TUM, Germany)
Time: 3:30 PM, April 13 (Thursday), 2017
Place: Dr. Poe Lecture Hall, IAMS (本所浦大邦講堂 臺大校園內)
Contact: Dr. Chia-Lung Hsieh 謝佳龍博士
Abstract:
Modeling heterogeneous catalysis is challenging because usually the active site is unknown and has to be explored by computing the mechanism on each likely candidate. Single-site catalysis experiments, aiming at unraveling the catalytic cycle, are especially helpful to computational catalysis, due to the detailed information provided about the active site. Experimental work addressed the selectivity in the conversion of ethene to n-butene or ethane on site-isolated rhodium complexes and small rhodium clusters, supported in a channel of a faujasite [P. Serna, B. C. Gates, Angew. Chem. Int. Ed. 2011, 50, 5528]. Under ethene-rich conditions, [Rh(ethene)2]+ complexes were experimentally found to catalyze predominantly C–C coupling, whereas under hydrogen-rich conditions small Rh clusters are responsible for producing ethane. We examined computationally the mechanism and the selectivity of this system for the varying feed. This computational catalysis study highlights how modeling can substantially contribute to the understanding of the catalytic mechanism at work, even in cases where detailed experimental information about the active site and extensive spectroscopic studies are available.