Intrinsic Band Gap Shift in Ti Silicalites Modified by V Ion Implantation:Ab Initio and Density Functional Theory Study

摘要

Ab initio and density functional theory quantum chemical calculations show that both the tetrahedrally coordianted V ions and highly dispersed titanium oxide species in the V ion-implanted Ti silicalites have the tendency to lcoate in next-neighboring ositions viathe formation of a Ti-O-V linkage.The latter was found to play an importnat role in modifying the electronic nature ofthe Ti silicalite photocatalysts to enable the absorption band to shift to longer wavelength regions.