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A Computational Study on the Thermodynamic Properties of the Fischer-Tropsch Synthesis Process
李振华
Author NameAffiliationE-mail
李振华 Shanghai Key Laboratory of Molecular Catalysis & Innovative Materials, Department of Chemistry, Fudan University, Shanghai 200438, China lizhenhua@fudan.edu.cn 
Abstract:
Using the highly accurate G4 method, we computed the thermodynamic data of 1287 possible reaction products under a wide range of reaction conditions in the Fischer-Tropcsh synthesis (FTS) process. These accurate thermodynamic data provide basic thermodynamic quantities for the actual chemical engineering process and are useful in analyzing product distribution because FTS demonstrates many features of an equilibrium-controlled system. Our results show that the number of thermodynamically allowed products increases when lowering temperature, raising pressure, and raising H2/CO ratio. At low temperature, high pressure, and high H2/CO ratio many products are thermodynamically allowed and product selectivity has to be controlled by kinetic factors. On the other hand, high selectivity of lighter products can be realized in thermodynamics by raising temperature and lowering pressure. The thermodynamic analysis is also useful in designing and evaluating FTS reaction mechanisms. We found that reaction pathways through formaldehyde should be decarded because of its extremely low equilibrium yield. Recently, in the FTS process using metal-oxide-zeolite catalysts for the highly selective production of C2-C4 olefins and aromatic hydrocarbons, there are several guesses on the possible reaction intermediates entering the zeolite channel. Our results show that ketene, methanol, and dimethyl ether are three possible reaction intermediates.
Key words:  Fischer-Tropsch Synthesis  Thermodynamics  G4 Method  Product Distribution  Reaction Mechanism
FundProject:
A Computational Study on the Thermodynamic Properties of the Fischer-Tropsch Synthesis Process
李振华
摘要:
Using the highly accurate G4 method, we computed the thermodynamic data of 1287 possible reaction products under a wide range of reaction conditions in the Fischer-Tropcsh synthesis (FTS) process. These accurate thermodynamic data provide basic thermodynamic quantities for the actual chemical engineering process and are useful in analyzing product distribution because FTS demonstrates many features of an equilibrium-controlled system. Our results show that the number of thermodynamically allowed products increases when lowering temperature, raising pressure, and raising H2/CO ratio. At low temperature, high pressure, and high H2/CO ratio many products are thermodynamically allowed and product selectivity has to be controlled by kinetic factors. On the other hand, high selectivity of lighter products can be realized in thermodynamics by raising temperature and lowering pressure. The thermodynamic analysis is also useful in designing and evaluating FTS reaction mechanisms. We found that reaction pathways through formaldehyde should be decarded because of its extremely low equilibrium yield. Recently, in the FTS process using metal-oxide-zeolite catalysts for the highly selective production of C2-C4 olefins and aromatic hydrocarbons, there are several guesses on the possible reaction intermediates entering the zeolite channel. Our results show that ketene, methanol, and dimethyl ether are three possible reaction intermediates.
关键词:  Fischer-Tropsch Synthesis  Thermodynamics  G4 Method  Product Distribution  Reaction Mechanism
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