摘要
利用基于密度泛函理论的量子力学从头计算方法对TiCl4和其失去部分Cl原子后的离子[TiCl3]+、[TiCl2]2+、[TiCl]3+在β-MgCl2(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TiCl4和β-MgCl(2110)面上作用力很弱,而只有TiCl4失去部分Cl原子后带上正电荷,才能与β-MgCl(2110)面形成强的化学键。
Density functional theory based on ab-initio quantum methods was used to study the interaction between TiCl4 and the surface of β-MgCl2（110）.Absorption energy,bond length and electron cloud have been obtained by molecular simulation.It has been found that TiCl4 can be most weakly absorbed by the surface of β-MgCl2（110）,on the contrary,＋,2＋ and 3＋ that TiCl4 lost Cl atom had been strongly absorbed.
出处
《化工进展》
EI
CAS
CSCD
北大核心
2012年第6期1255-1257,共3页
Chemical Industry and Engineering Progress
