One is enough! The changes of the electronic structure induced by the adsorption of water and ammonia in the catalyst titanium silicalite‐1 (TS‐1) are investigated by means of (resonant) valence‐to‐core X‐ray emission spectroscopy. Based on spectra simulations using density functional theory it is concluded, contrary to the widely accepted view, that the Ti‐sites of TS‐1 can coordinate only one molecule of ammonia and water (see picture)
State-of-the-art quantum mechanical/molecular mechanical (QM/MM) calculations have been performed to...
We present the results of ab initio molecular dynamics simulations on titanium offretite. The aim of...
Oxygen core excitations in different molecular titania–silica model clusters are evaluated using den...
Titanium Silicalite-1 (TS-1), because of its crystalline structure and its well-defined Ti sites, re...
Titanium Silicalite-1 (TS-1), because of its crystalline structure and its well-defined Ti sites, re...
The problem of titanium location within the silicalite framework of the well known TS-1 catalyst has...
Isolated Ti species in zeolites show unique catalytic activities for a variety of chemical reactions...
A combined Car−Parrinello molecular dynamics blue moon sampling approach has been adopted to study t...
A theoretical study of the catalytic activation of hydrogen peroxide on titanium silicalites is pres...
The investigation of the active centers in titanium zeolite was conducted by a probe reaction, the o...
The cover picture illustrates how water affects the UV/Vis spectra of titanium zeolites. Tetrahedral...
The thermodynamics of the substitution of titanium within the silicalite framework to form TS-1 has ...
The photocatalytic activity of titanium dioxide is sometimes observed to increase upon addition of s...
In the past two decades, we studied the synthesis, modification, and application of titanium silical...
State-of-the-art quantum mechanical/molecular mechanical (QM/MM) calculations have been performed to...
We present the results of ab initio molecular dynamics simulations on titanium offretite. The aim of...
Oxygen core excitations in different molecular titania–silica model clusters are evaluated using den...
Titanium Silicalite-1 (TS-1), because of its crystalline structure and its well-defined Ti sites, re...
Titanium Silicalite-1 (TS-1), because of its crystalline structure and its well-defined Ti sites, re...
The problem of titanium location within the silicalite framework of the well known TS-1 catalyst has...
Isolated Ti species in zeolites show unique catalytic activities for a variety of chemical reactions...
A combined Car−Parrinello molecular dynamics blue moon sampling approach has been adopted to study t...
A theoretical study of the catalytic activation of hydrogen peroxide on titanium silicalites is pres...
The investigation of the active centers in titanium zeolite was conducted by a probe reaction, the o...
The cover picture illustrates how water affects the UV/Vis spectra of titanium zeolites. Tetrahedral...
The thermodynamics of the substitution of titanium within the silicalite framework to form TS-1 has ...
The photocatalytic activity of titanium dioxide is sometimes observed to increase upon addition of s...
In the past two decades, we studied the synthesis, modification, and application of titanium silical...
State-of-the-art quantum mechanical/molecular mechanical (QM/MM) calculations have been performed to...
We present the results of ab initio molecular dynamics simulations on titanium offretite. The aim of...
Oxygen core excitations in different molecular titania–silica model clusters are evaluated using den...