【摘要】 运用DFT方法研究Ti-MWW分子筛与H₂O的相互作用,比较不同泛函对计算结果的影响.选取了10种不同的交换相关泛函,分别为B3LYP、B3PW91、PBE、BP86、M06-L、M06、M06-2X、M06-HF以及加入色散校正的DFT-D（B3LYP-D、B97-D）泛函.通过结构优化,考察吸附络合物的几何结构变化,比较吸附能以及BSSE校正后的结果.结果表明:加入色散校正的DFT-D（B3LYP-D、B97-D）泛函对计算弱的相互作用有明显的改善,而M06-2X、M06-HF泛函过高估计了分子间的弱相互作用,计算的吸附能明显高于其他方法所得结果.B3LYP-D泛函、M06-L泛函可以作为较适合的选择.更多还原

【Abstract】 DFT methord was used to study the interaction of Ti-MWW zeolite with water,and the calculated results depending on exchange-correlation functionals were explored.We selected ten kinds of exchange-correlation functionals,namely B3 LYP,B3PW91,PBE,BP86,M06-L,M06,M06-2X,M06-HF and DFT-D(B3LYP-D,B97-D)including dispersion correction.After structural optimization,the geometric structures and the adsorption energies before and after BSSE correction were examined.The results indicated that the DFT-D(B3LYP-D,B97-D)functionals with dispersion correction can obviously improve the calculated weak interaction.The M06-2Xand M06-HF functionals have overestimated intermolecular weak interaction,resulting in the calculated adsorption energies higher than that by other methods.The B3LYP-D and M06-L functionals were proved to be suitable methods.更多还原