Fig. 2: Ti distribution across T-sites of TS-1 framework structure. | Nature Communications

Fig. 2: Ti distribution across T-sites of TS-1 framework structure.

From: Quantitative localisation of titanium in the framework of titanium silicalite-1 using anomalous X-ray powder diffraction

Fig. 2

A Refined TS-1A framework structure model. T3 and T9 sites are represented as magenta and green spheres, remaining Si and O atoms as gray sticks. Within a unit cell, 0.6 and 0.5 Ti atoms are distributed across T3 and T9 sites (both navy blue). B Computed (PBE/DZVP) relative energy ΔE of all possible unique Ti pair models (including SDA) featuring the T3 and/or T9 site(s) as a function of the minimal Ti-Ti distance. The red circle points to the only model featuring the Ti-O-Ti moiety. The yellow box highlights the optimal range of Ti-Ti distances (11.8 ± 1.2 Å), giving the most populated structures, identified as the average of the Ti-Ti distances typical of the six most stable (ΔE < 15 kJ/mol) structures.

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