Understanding of C-C bond breaking process on Pt-based and Ir-based catalyst.

• Main Author: Zheng, Huangqin.
• Other Authors: Lim Kok Hwa
• Format: Final Year Project
• Language: English
• Published: 2009
• Subjects: DRNTU::Engineering::Chemical engineering::Biotechnological production
• Online Access: http://hdl.handle.net/10356/16530
• Institution: Nanyang Technological University

Recent increase in oil price has brought about concern over dependency on the petroleum products as fuel to power our engines. This in turn leads to more surface studies in search for possible alternative renewable fuel sources. This project focuses on using a first density functional theory(DFT) study of ethanol and its various derivatives in the gas phase and adsorption studies on Pt (100) and Ir (100) surfaces. For each bond breaking steps, all the possible routes were investigated to deduce the most favorable reaction pathway. The most crucial bond to break is C-C bond, which is required in the production of hydrogen by reforming oxygenated hydrocarbons. Else cleavage of C-O will lead to undesirable alkane products. For Pt adsorption studies, C-C bond cleavage occurs at sixth bond breaking step. Most of the reactions are exothermic. Through the 6 steps, an ideal yield of 3.5 moles of hydrogen per mole of ethanol could be achieved. As for Ir adsorption studies, C-C bond cleavage occurs at the third step. It involves two dehydrogenation step follow by the crucial C-C bond scission step.