乙炔与金属氯化物络合作用的第一性原理研究  

First-Principles Studies of Acetylene Complexation With Various Metal Chlorides

作　　者：李强[1] 姜恒[1] 丁勇[2] 陈永昌[2] 孙兆林[1] 

机构地区：[1]辽宁石油化工大学辽宁省石油化工重点实验室,辽宁抚顺113001 [2]兰州大学化学化工学院,甘肃兰州730000

出　　处：《石油化工高等学校学报》2010年第3期32-36,共5页Journal of Petrochemical Universities

基　　金：辽宁省高等学校科技创新团队课题(2007T107)

摘　　要：采用密度泛函(DFT)计算方法,优化了不同金属氯化物与乙炔络合的稳定几何构型,并对此络合物体系的电子结构进行了计算和全面分析研究。结果表明,与乙炔吸附络合后,金属氯化物对乙炔的电子有吸引作用,使得乙炔碳碳叁键和金属原子之间产生离子性相互作用,由此乙炔得到活化。计算得到了乙炔几何构型、吸附能和电子变化与金属Mayer价指数的关系,并探讨了不同金属对乙炔活化的可能性大小,为乙炔法合成氯乙烯非汞催化剂的研发提供了理论基础。Density functional theory （DFT） calculations were carried out for the optimization of the acetylene complexation with various metal chlorides. Electronic structures were calculated and analyzed comprehensively. The results show that ionic interactions between acetylene carbon-carbon triple bond and the metal atoms has been found, which activate the acetylene. Dependence of geometry structure, adsorption energies and electronic changes of acetylene on the changes of Mayer total valence is also calculated. Activation properties of acetylene over various metal ions are discussed to provide theoretical basis for the research of non-mercury catalyst in the reaction of acetylene hydrochlorination.

关 键 词：乙炔 金属氯化物 络合 第一性原理 

分 类 号：TQ032.41[化学工程]