106年11月20日星期一

演講:The Catalysis for Renewable Energy Production by Organometallic Ru Complexes: A--8/16(五)14:30-16:30 2013/08/06

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講 題:The Catalysis for Renewable Energy Production by Organometallic Ru Complexes: A Computational Perspective
講 者:台灣師範大學化學系 蔡明剛 教授
時 間:102 年 08 月 16 日(五)上午14:30-16:30
地 點:(1) 台中分部 台中市中部科學工業園區科園路22號三維數位劇場 (現場)
(2) 台南分部 台南市新市區南科三路28號 台南國際會議廳 (視訊)
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****************************** NCHC Seminar *************************************
Title:The Catalysis for Renewable Energy Production by Organometallic Ru Complexes: A Computational Perspective
Speaker: Professor Ming-Kang Tsai (蔡明剛), Department of Chemistry, National Taiwan Normal University
Time:14:30-16:30, 102 /08/ 16 (Friday)
Place:(1) Taichung Branch, 3D Digital theater (No. 22, Keyuan Rd., Central Taiwan Science Park, Taichung City) (live presentation)
(2) Tainan Branch, International Conference Hall (No. 28, Nan-Ke 3rd Rd., Hsin-Shi Dist., Tainan City) (live video)
Abstract:
Solvent-based carbon dioxide capture process and CO2 reduction catalysis by a Ru polypyridyl complex was investigated by Density Functional Theory (DFT). A secondary alcoholamine is proposed for a single solvent-base system for capturing CO2 from gas phase and delivering to Ru catalytic center. The details of the current study can furtur devided into the following two parts.
The CO2 capture mechenism by alcolholamine was charcaterized using various fucntionals recomonded in the literature while being in comparison with ab initio electronic structure calculations. The proton transfer step was identified as nearly barrierless being assisted by the hydrogen-bond interaction with the neighboring alcoholamine. The electronic effect given rise to the level of alkylation on nitrogen will be discussed. Moreover, First-Priciple Molecular Dynamic (FPMD) simulations were carried out to approximately characterize the potential reaction channel in the bulk alcoholamine solution.
The second part facuses on the CO2 activation and reductive process catalyzed by an organometallic Ru polypyridyl complex. The CO2 transfer process from amine-mioety to the metal center was fully characterized. The electronic state of metal center was found significantly affect the barrier of CO2 association. The interaction between the various oxidation states of the Ru metal center and the bound CO2-amine zwitterionic bound complex will be compared and its influence to the subsequent reductive catalytic mechanism will be discussed.

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