Taramasso, M., Perego, G. & Notari, B. Preparation of porous crystalline synthetic material comprised of silicon and titanium oxides. US patent 4,410,501 (1983).Roffia, P., Padovan, M. & De Alberti, G. Catalytic process for preparing cyclohexanone-oxime. US patent 4,745,221 (1988).Neri, C., Anfossi, B., Esposito, A. & Buonomo, F. Process for the epoxidation of olefinic compounds. US patent 4,833,260 21 (1984).Bordiga, S. et al. The structure of the peroxo species in the TS-1 catalyst as investigated by resonant Raman spectroscopy. Angew. Chem. Int. Ed. 41, 4734–4737 (2002).Article
CAS
Google Scholar
Cavani, F. Liquid phase oxidation via heterogeneous catalysis. Organic synthesis and industrial applications. Edited by Mario G. Clerici and Oxana A. Kholdeeva. Angew. Chem. Int. Ed. 53, 7707–7707 (2014).Article
CAS
Google Scholar
Baerlocher, C. & McCusker, L. B. Database of zeolite structures. http://www.iza-structure.org/databases/ (2008).Gordon, C. P. et al. Efficient epoxidation over dinuclear sites in titanium silicalite-1. Nature 586, 708–713 (2020).Article
ADS
CAS
PubMed
Google Scholar
Parker, W. O. & Millini, R. Ti coordination in titanium silicalite-1. J. Am. Chem. Soc. 128, 1450–1451 (2006).Article
CAS
PubMed
Google Scholar
Lätsch, L. et al. NMR signatures and electronic structure of Ti sites in titanosilicalite-1 from solid-state 47/49Ti NMR spectroscopy. J. Am. Chem. Soc. 145, 15018–15023 (2023).Article
PubMed
Google Scholar
Ricchiardi, G. et al. Vibrational structure of titanium silicate catalysts. A spectroscopic and theoretical study. J. Am. Chem. Soc. 123, 11409–11419 (2001).Article
CAS
PubMed
Google Scholar
Su, J. et al. Amorphous Ti species in titanium silicalite-1: Structural features, chemical properties, and inactivation with sulfosalt. J. Catal. 288, 1–7 (2012).Article
CAS
Google Scholar
Guo, Q., Feng, Z., Li, G., Fan, F. & Li, C. Finding the ‘missing components’ during the synthesis of TS-1 zeolite by UV resonance raman spectroscopy. J. Phys. Chem. C. 117, 2844–2848 (2013).Article
CAS
Google Scholar
Signorile, M. et al. Titanium defective sites in TS-1: structural insights by combining spectroscopy and simulation. Angew. Chem. Int. Ed. 59, 18145–18150 (2020).Article
CAS
Google Scholar
Signorile, M. et al. Effect of Ti speciation on catalytic performance of TS-1 in the hydrogen peroxide to propylene oxide reaction. J. Phys. Chem. C. 122, 9021–9034 (2018).Article
CAS
Google Scholar
Signorile, M. et al. Computational assessment of relative sites stabilities and site-specific adsorptive properties of titanium silicalite-1. J. Phys. Chem. C. 122, 1612–1621 (2018).Article
CAS
Google Scholar
Dong, J. et al. Toward a unified identification of Ti location in the MFI framework of high-Ti-loaded TS-1: combined EXAFS, XANES, and DFT study. J. Phys. Chem. C. 120, 20114–20124 (2016).Article
CAS
Google Scholar
Ricchiardi, G., De Man, A. & Sauer, J. The effect of hydration on structure and location of Ti-sites in Ti- silicalite catalysts. A computational study. Phys. Chem. Chem. Phys. 2, 2195–2204 (2000).Article
CAS
Google Scholar
Deka, R. C. et al. Comparison of all sites for Ti substitution in zeolite TS-1 by an accurate embedded-cluster method. J. Phys. Chem. B 109, 24304–24310 (2005).Article
PubMed
Google Scholar
Gale, J. D. A periodic density functional study of the location of titanium within TS-1. Solid State Sci. 8, 234–240 (2006).Article
ADS
CAS
Google Scholar
Marra, G. L., Artioli, G., Fitch, A. N., Milanesio, M. & Lamberti, C. Orthorhombic to monoclinic phase transition in high-Ti-loaded TS-1: an attempt to locate Ti in the MFI framework by low temperature XRD. Microporous Mesoporous Mater. 40, 85–94 (2000).Article
CAS
Google Scholar
Lamberti, C. et al. Structural characterization of Ti-Silicalite-1: a synchrotron radiation X-ray powder diffraction study. J. Catal. 183, 222–231 (1999).Article
CAS
Google Scholar
Lamberti, C. et al. Ti location in the MFI framework of Ti-silicalite-1: a neutron powder diffraction study. J. Am. Chem. Soc. 123, 2204–2212 (2001).Article
CAS
PubMed
Google Scholar
Hijar, C. A. et al. The siting of Ti in TS-1 is non-random. Powder neutron diffraction studies and theoretical calculations of TS-1 and FeS-1. J. Phys. Chem. B 104, 12157–12164 (2000).Article
CAS
Google Scholar
Henry, P. F., Weller, M. T. & Wilson, C. C. Structural investigation of TS-1: determination of the true nonrandom titanium framework substitution and silicon vacancy distribution from powder neutron diffraction studies using isotopes. J. Phys. Chem. B 105, 7452–7458 (2001).Article
CAS
Google Scholar
Cromer, D. T. & Liberman, D. Relativistic calculation of anomalous scattering factors for X rays. J. Chem. Phys. 53, 1891–1898 (1970).Article
ADS
CAS
Google Scholar
Grenier, S. & Joly, Y. Basics of resonant elastic X-ray scattering theory. J. Phys. Conf. Ser. 519, 12001 (2014).Article
CAS
Google Scholar
Hendrickson, W. A. Anomalous diffraction in crystallographic phase evaluation. Q. Rev. Biophys. 47, 49–93 (2014).Article
PubMed
PubMed Central
Google Scholar
Finkelstein, K. D., Shen, Q. & Shastri, S. Resonant X-ray diffraction near the iron K edge in hematite (α-Fe2O3). Phys. Rev. Lett. 69, 1612–1615 (1992).Article
ADS
CAS
PubMed
Google Scholar
Pinar, A. B. et al. Pinpointing and quantifying the aluminum distribution in zeolite catalysts using anomalous scattering at the Al absorption edge. J. Am. Chem. Soc. 143, 17926–17930 (2021).Article
CAS
PubMed
Google Scholar
Goldbach, A., Saboungi, M. L., Iton, L. & Price, D. L. Stabilization of selenium in zeolites: an anomalous X-ray scattering study. Chem. Commun. https://doi.org/10.1039/a900253g(1999).Pichon, C. et al. In situ characterisation by anomalous X-ray diffraction of the cationic distribution of dehydrated SrRbX zeolite. Stud. Surf. Sci. Catal. 154, 1641–1648 (2004).Article
Google Scholar
Jones, R. H., Lightfoot, P. & Ormerod, R. M. The location of sorbed Kr in silicalite using resonant X-ray diffraction. J. Phys. Chem. Solids 56, 1377–1381 (1995).Article
ADS
CAS
Google Scholar
Hendrickson, W. A. Determination of macromolecular structures from anomalous diffraction of synchrotron radiation. Science 254, 51–58 (1991).Article
ADS
CAS
PubMed
Google Scholar
Henke, B. L., Gullikson, E. M. & Davis, J. C. X-ray interactions: photoabsorption, scattering, transmission, and reflection at E = 50-30, 000 eV, Z = 1-92.At. Data Nucl. Data Tables 54, 181–342 (1993).Article
ADS
CAS
Google Scholar
Evans, G. & Pettifer, R. F. CHOOCH: a program for deriving anomalous-scattering factors from X-ray fluorescence spectra. J. Appl. Crystallogr. 34, 82–86 (2001).Article
ADS
CAS
Google Scholar
Beek et al. Untangling diffraction intensity: modulation enhanced diffraction on ZrO2 powder. J. Appl. Crystallogr. 45, 738–747 (2012).Article
ADS
Google Scholar
Owen, R. L., Holton, J. M., Schulze-Briese, C. & Garman, E. F. Determination of X-ray flux using silicon pin diodes. J. Synchrotron Radiat. 16, 143–151 (2009).Article
CAS
PubMed
PubMed Central
Google Scholar
Coelho, A. A. TOPAS and TOPAS-academic: an optimization program integrating computer algebra and crystallographic objects written in C++. J. Appl. Crystallogr. 51, 210–218 (2018).Article
ADS
CAS
Google Scholar
Willmott, P. R. et al. The Materials Science beamline upgrade at the Swiss light source. J. Synchrotron Radiat. 20, 667–682 (2013).Article
CAS
PubMed
PubMed Central
Google Scholar
Millini, R., Previde Massara, E., Perego, G. & Bellussi, G. Framework composition of titanium silicalite-1. J. Catal. 137, 497–503 (1992).Article
CAS
Google Scholar
Efron, B. & Tibshirani, R. Bootstrap methods for standard errors, confidence intervals, and other measures of statistical accuracy. Stat. Sci. 1, 54–75 (1986).MathSciNet
Google Scholar
DiCiccio, T. J. & Efron, B. Bootstrap confidence intervals. Stat. Sci. 11, 189–212 (1996).Article
MathSciNet
Google Scholar
Gamba, A., Tabacchi, G. & Fois, E. TS-1 from first principles. J. Phys. Chem. A 113, 15006–15015 (2009).Article
CAS
PubMed
Google Scholar
Román-Román, E. I. & Zicovich-Wilson, C. M. The role of long-range van der Waals forces in the relative stability of SiO2-zeolites. Chem. Phys. Lett. 619, 109–114 (2015).Article
ADS
Google Scholar
Zhang, K. Y. J. & Main, P. Histogram matching as a new density modification technique for phase refinement and extension of protein molecules. Acta Crystallogr. Sect. A 46, 41–46 (1990).Article
ADS
Google Scholar
Hutter, J., Iannuzzi, M., Schiffmann, F. & Vandevondele, J. Cp2k: Atomistic simulations of condensed matter systems. Wiley Interdiscip. Rev. Comput. Mol. Sci. 4, 15–25 (2014).Article
CAS
Google Scholar
Perdew, J. P., Burke, K. & Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865–3868 (1996).Article
ADS
CAS
PubMed
Google Scholar
Goedecker, S. & Teter, M. Separable dual-space Gaussian pseudopotentials. Phys. Rev. B – Condens. Matter Mater. Phys. 54, 1703–1710 (1996).Article
ADS
CAS
Google Scholar
Lippert, G., Hutter, J. & Parrinello, M. A hybrid Gaussian and plane wave density functional scheme. Mol. Phys. 92, 477–488 (1997).Article
ADS
CAS
Google Scholar
VandeVondele, J. & Hutter, J. Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases. J. Chem. Phys. 127, 114105 (2007).Article
ADS
PubMed
Google Scholar
VandeVondele, J. & Hutter, J. An efficient orbital transformation method for electronic structure calculations. J. Chem. Phys. 118, 4365–4369 (2003).Article
ADS
CAS
Google Scholar
Van Koningsveld, H., Van Bekkum, H. & Jansen, J. C. On the location and disorder of the tetrapropylammonium (TPA) ion in zeolite ZSM‐5 with improved framework accuracy. Acta Crystallogr. Sect. B 43, 127–132 (1987).Article
ADS
Google Scholar
Mustapha, S. et al. On the use of symmetry in configurational analysis for the simulation of disordered solids. J. Phys. Condens. Matter 25, 105401–105417 (2013).Article
ADS
CAS
PubMed
Google Scholar
Dovesi, R. et al. Quantum-mechanical condensed matter simulations with CRYSTAL. Wiley Interdiscip. Rev. Comput. Mol. Sci. 8, e1360 (2018).Article
Google Scholar
Vaughan, G. B. M. et al. ID15A at the ESRF-a beamline for high speed operando X-ray diffraction, diffraction tomography and total scattering. J. Synchrotron Rad. 27, 515–528 (2020).Article
CAS
Google Scholar
Kieffer, J., Valls, V., Blanc, N. & Hennig, C. New tools for calibrating diffraction setups. J. Synchrotron Rad. 27, 558–566 (2020).Article
CAS
Google Scholar
Juhás, P., Davis, T., Farrow, C. L. & Billinge, S. J. L. PDFgetX3: a rapid and highly automatable program for processing powder diffraction data into total scattering pair distribution functions. J. Appl. Crystallogr. 46, 560–566 (2013).Article
ADS
Google Scholar