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TiCl_3是以MgCl_2为载体的Ziegler-Natta催化剂的活性组分,TiCl_3在载体MgCl_2表面的存在形式是复杂的。本文利用基于密度泛函理论的的量子力学从头计算方法对TiCl_3和其失去部分Cl原子后的离子[TiCl_2]~+,[TiCl]~(2+)在β-MgCl_2(110)面上的吸附作用进行了研究。通过模拟计算其吸附能,键长和电子云分布,发现TiCl_3和β-MgCl_2(110)面上作用力很弱,为范德华力,而只有TiCl_3失去部分Cl原子后带上正电荷,才能与β-MgCl_2(110)面形成强的化学键。
TiCl 3 is the active component of Ziegler-Natta catalyst supported on MgCl 2. The existing form of TiCl 3 on the surface of MgCl 2 support is complex. In this paper, based on the density functional theory (BMD) ab initio method, the adsorption of [TiCl_2] ~ + and [TiCl] ~ (2+) on the β-MgCl_2 The role of research. Through the simulation of the adsorption energy, bond length and electron cloud distribution, it is found that the forces acting on the TiCl 3 and β-MgCl 2 (110) planes are very weak and van der Waals forces. Only when TiCl 3 has lost some Cl atoms, -MgCl_2 (110) surfaces form strong chemical bonds.