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With density functional calculations and in situ 29 Si and 31 P MAS NMR experiments, a novel defect site (defect site II, ds II ) was identified in titanium silicalite molecular sieve (TS-1 zeolite), supported by the previous experimental results. The conversion from Q 3 species [(SiO) 3 Si(OH)] into Q 4 -like species [Si(OSi) 4 ] due to TMP...
The role of Bronsted acidity of titanium silicalite zeolite (with different ratios of Si/Ti) in oxidation reactions of styrene has been investigated and discussed. For zeolites with Si/Ti>42, most of the titanium is in the zeolite framework. These framework titanium species, which act both as the isolated titanium centers and as Bronsted acidity centers (together with the Bronsted acidity produced...
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