Charge transfer in Ti-zeolites: Model titanium-zeolites containing a single Ti(IV) tetrahedral species were built and their electronic excitation spectra were calculated (see picture) via time-dependent density functional theory (TDDFT). A multiple-band profile was obtained in each case, thus highlighting that the features observed in the UV/Vis spectra are not a direct evidence of chemically different Ti(IV) sites.
|Data di pubblicazione:||2005|
|Titolo:||ELECTRONIC SPECTRA OF TI(IV) IN ZEOLITES: AN AB INITIO APPROACH.|
|Digital Object Identifier (DOI):||10.1002/cphc.200500153|
|Codice identificativo ISI:||WOS:000230521900004|
|Codice identificativo Scopus:||2-s2.0-22444436940|
|Parole Chiave:||charge transfer; density functional calculations; titanium; UV/Vis spectroscopy; zeolites|
|Appare nelle tipologie:||Articolo su Rivista|