Ligand/cluster/support catalytic complexes in heterogeneous ultrananocatalysis: NO oxidation on Ag-3/MgO(100) (Articolo in rivista)

Type
Label
  • Ligand/cluster/support catalytic complexes in heterogeneous ultrananocatalysis: NO oxidation on Ag-3/MgO(100) (Articolo in rivista) (literal)
Anno
  • 2014-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1039/c4cp02135e (literal)
Alternative label
  • Sementa, Luca; Barcaro, Giovanni; Negreiros, Fabio R.; Fortunelli, Alessandro (2014)
    Ligand/cluster/support catalytic complexes in heterogeneous ultrananocatalysis: NO oxidation on Ag-3/MgO(100)
    in PCCP. Physical chemistry chemical physics (Print); RSC Publishing, Cambridge (Regno Unito)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Sementa, Luca; Barcaro, Giovanni; Negreiros, Fabio R.; Fortunelli, Alessandro (literal)
Pagina inizio
  • 26570 (literal)
Pagina fine
  • 26577 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 16 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
  • 8 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 48 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Consiglio Nazionale delle Ricerche (CNR); Consiglio Nazionale delle Ricerche (CNR); California Institute of Technology (literal)
Titolo
  • Ligand/cluster/support catalytic complexes in heterogeneous ultrananocatalysis: NO oxidation on Ag-3/MgO(100) (literal)
Abstract
  • In the present work we explore via first-principles simulations whether the ligand/cluster/support catalytic complex generated by CO oxidation over silver trimers deposited on the regular MgO(100) surface - i.e. a Ag-3/carbonate or Ag-3(CO3)/MgO(100) species -can be used as a catalyst in a different reaction: the selective oxidation of NO to NO2 (or NOox). The Ag-3(CO3)/MgO(100) complex is first shown to be reasonably stable at room temperature in terms of both disaggregation and sintering, and that it can be generated from Ag-3 adsorbed onto an oxygen vacancy defect of the regular MgO(100) surface under oxidation conditions. It is then found that the Ag-3(CO3)/MgO(100) species transforms under NOox conditions into an even more complex aggregate, a mixed carbonate/double-nitrite Ag-3(CO3)(NO2)(2)/MgO(100) species, which can then act as an efficient catalyst of NOox. It is noteworthy that under NOox reaction conditions a different ligand/cluster/support catalytic complex is formed with respect to the original COox one. These findings prove the diversity of the catalytic chemistry of sub-nanometer (or ultranano) metal clusters deposited on oxide substrates, associated with the formation of many different ligand/cluster/support aggregates, the vast amount of combinatorial possibilities thus opening, and the need for computational approaches to perform systematic structural and stoichiometric searches in order to cope with such a multiform diversity. (literal)
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