Journal of Physical Chemistry B, Vol.105, No.38, 9028-9030, 2001
The three-dimensional structure of the titanium-centered active site during steady-state catalytic epoxidation of alkenes
Combined in situ X-ray absorption fine structure (XAFS) measurements and density functional theory (DFT) computations yield a quantitative three-dimensional picture of the six-coordinated Ti-IV-centered active site (in Ti/SiO2 catalysts) during production of epoxides from alkenes in the presence of hydroperoxide as oxidants.