Toward Reactive Separation of Butadiene from C4 Hydrocarbons Using Dithiolene Complexes: Theoretical prediction for a thermodynamics approach
The separation of butadiene is very important in chemical and petrochemical industry. We predicted a chemical absorption approach for butadiene separation using nickel dithiolenes by B3LYP-DFT calculations and Gaussian 03 software. Butadiene can be absorbed selectively and reversibly from C4 olefins by the nickel dithiolenes. The reaction rate is much faster than that of mono-olefins in C4 cracking gas and the reaction Gibbs free energy is more favourable than mono-olefins. Consequently, this reaction should be of high selectivity. Desorption process can be controlled by increasing the temperature as the reversible reaction of butadiene with nickel dithiolenes is endothermal. The high selectivity and controllable thermodynamic reactivity provide an alternative approach to separation of butadiene from C4 cracking streams.
Li-Li Sun Sheng-Fei Zhang Qing-Zhen Han Yue-Hong Zhao Hao Wen
State Key Laboratory of Multiphase Complex System, Institute of Process Engineering, Chinese Academy State Key Laboratory of Multiphase Complex System, Institute of Process Engineering, Chinese Academy
国际会议
武汉
英文
543-553
2010-09-01（万方平台首次上网日期，不代表论文的发表时间）