Fig. 3: Model structure for Ti sites in TS-1(33)-m obtained using DFT simulations. | Nature Communications

Fig. 3: Model structure for Ti sites in TS-1(33)-m obtained using DFT simulations.

From: Self-driven propylene epoxidation on modified titanium silicalite-1 by in situ generated hydrogen peroxide

Fig. 3

a, b Catalytic active site containing dinuclear Ti simulated using the NEB module. c Transition state for the stepwise conversion of propylene to PO in the zeolite cavity obtained using a threshold of 0.1 eV Å–1 through the climbing-image nudged elastic band (CI-NEB) simulation. A more detailed image is provided in Supplementary Fig. 24. (Black spheres: C; pink spheres: H; brown sphere: Na; red spheres: O; blue spheres: Si; turquoise sphere: Ti). Source data are provided as a Source data file.

Back to article page