Electron hole formation in acidic zeolite catalysts

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42 Citations (Scopus)


A hybrid quantum mechanics/shell-model ion-pair potential approach was used to study the formation of an electron hole on an AlO4H center of the H-ZSM-5 zeolite. A delocalized hole for Becke-3-Lee-Yang-Parr (B3LYP) and a hole localized on one oxygen atom for Becke-Half&Half-Lee-Yang-Parr (BHLYP) was found by B3LYP and BHLYP hybrid density functionals. It was observed that the generation of electron hole produces a substantial geometry relaxation. It was found that the subsititution of Si for Al,H with ultra-violet photoelectron spectroscopy increased the ionization energy of about 0.6-0.7 eV.
Original languageEnglish
Pages (from-to)6034-6041
JournalJournal of Chemical Physics
Issue number12
Publication statusPublished - 22 Sep 2004


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