1979
DOI: 10.1021/ja00505a011
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A molecular orbital study of strong metal-support interaction between platinum and titanium dioxide

Abstract: A molecular orbital study of a strong metal-support interaction (SMSI) catalyst, platinum supported on T1O2, has been carried out by the -SW-SC F method using two different cluster models. The calculations favor a model in which platinum atoms are inserted into surface oxygen ion vacancies in the support, with bonding between the titanium cations and the platinum atoms. A possible mechanism for the suppression of FJ2 chemisorption on the supported metal in SMSI catalysts is suggested.

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Cited by 305 publications
(147 citation statements)
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“…Easily reducible oxides such as TiO 2 , Nb 2 O 5 , and V 2 O 3 show SMSI behavior, whereas less easily reducible oxides as Sc 2 O 3 , ZrO 2 or HfO 2 or the main group oxides Al 2 O 3 and SiO 2 show no changes in their chemisorption behavior up to 773 K [4]. Electron microscopic observations with Pt/TiO 2 model catalysts showed evidence for the formation of Ti 4 O 7 species after elevated reduction temperatures (975 and 1025 K) [8,9] and gave rise to cluster model calculations [10]. They produced the energetically most favorable results for the assumption of a direct Pt-Ti bond and a formal charge of +3 at the titanium ion.…”
Section: Supported Metal Catalystsmentioning
confidence: 78%
“…Easily reducible oxides such as TiO 2 , Nb 2 O 5 , and V 2 O 3 show SMSI behavior, whereas less easily reducible oxides as Sc 2 O 3 , ZrO 2 or HfO 2 or the main group oxides Al 2 O 3 and SiO 2 show no changes in their chemisorption behavior up to 773 K [4]. Electron microscopic observations with Pt/TiO 2 model catalysts showed evidence for the formation of Ti 4 O 7 species after elevated reduction temperatures (975 and 1025 K) [8,9] and gave rise to cluster model calculations [10]. They produced the energetically most favorable results for the assumption of a direct Pt-Ti bond and a formal charge of +3 at the titanium ion.…”
Section: Supported Metal Catalystsmentioning
confidence: 78%
“…14,18,19 Furthermore, all studies on Au, Pt/TiO 2 have considered the adsorption of single or a few atom metal clusters on some specific sites of the TiO 2 surface. While these studies have provided useful information on the structural energetics of metal/support system, a microscopic understanding of the interaction occurring between the metal particles and the TiO 2 surface also requires calculations for their surface diffusion profiles on the stoichiometric and oxygen deficient surfaces.…”
mentioning
confidence: 99%
“…In our opinion, at this temperature on the one hand, the sufficient modification of the energy gap of TiO 2 is reached, on the other, one platinum is completely reduced and shows relatively high sorption capacity to CO. After reduction at temperatures higher than 500°C, CO adsorption was very low (Table 1). It is also worth noting that the reduction at a high temperature can lead to the formation of strong metal-support interactions (SMSI)-the phenomenon well known and repeatedly reported [36][37][38]. SMSI occurs in the catalysts supported on easily or moderately reducible oxides and causes a decrease in the CO sorption capacity of the catalysts.…”
Section: The Activity Tests and Overall Discussionmentioning
confidence: 99%