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• W2082529164 abstract "The present study discusses the results of theoretical calculations obtained at the B3LYP/ 6-31G* level on the structural, electronic, and energetic properties of Ti-silicalites. Particularly, the relevance of 5T cluster models, either H- or OH-terminated, in large-scale calculations has been critically considered. It was shown that an open surface structure with one OH group and a closed-bulk structure with no bonded OH group at the Ti site are responsible for the observed UV−vis properties of Ti-silicalite materials. Both water and methanol can preferably interact with Ti-silicalites through the H-bonding mechanism, while ammonia can form either H-bonded or coordination complexes. The calculations support the existence of highly dispersed Ti sites in a tetrahedral environment only in Ti-silicalites because an increase in the coordination number of the Ti site by next-neighbor lattice oxygens is the energetically less favorable process." @default.
• W2082529164 created "2016-06-24" @default.
• W2082529164 creator A5035012127 @default.
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• W2082529164 date "2004-07-08" @default.
• W2082529164 modified "2023-09-27" @default.
• W2082529164 title "Hydrogen Bonding versus Coordination of Adsorbate Molecules on Ti-Silicalites: A Density Functional Theory Study" @default.
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• W2082529164 doi "https://doi.org/10.1021/ja0385484" @default.
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