NH3-NO Coadsorption System on Pt(111). I. Structure of the Mixed Layer (Articolo in rivista)

Type
Label
  • NH3-NO Coadsorption System on Pt(111). I. Structure of the Mixed Layer (Articolo in rivista) (literal)
Anno
  • 2013-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/jp406068y (literal)
Alternative label
  • Angelo Peronio, Andrea Cepellotti, Stefano Marchini, Nasiba Abdurakhmanova, Carlo Dri, Cristina Africh, Friedrich Esch, Maria Peressi and Giovanni Comelli (2013)
    NH3-NO Coadsorption System on Pt(111). I. Structure of the Mixed Layer
    in Journal of physical chemistry. C; ACS, American chemical society, Washington, DC (Stati Uniti d'America)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Angelo Peronio, Andrea Cepellotti, Stefano Marchini, Nasiba Abdurakhmanova, Carlo Dri, Cristina Africh, Friedrich Esch, Maria Peressi and Giovanni Comelli (literal)
Pagina inizio
  • 21186 (literal)
Pagina fine
  • 21195 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
  • http://pubs.acs.org/doi/abs/10.1021/jp406068y (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 117 (literal)
Rivista
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  • 41 (literal)
Note
  • Scopus (literal)
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Department of Physics, Università degli Studi di Trieste, via Alfonso Valerio 2, 34127 Trieste, Italy; Center of Excellence for Nanostructured Materials (CENMAT), Università degli Studi di Trieste, via Alfonso Valerio 2, 34127 Trieste, Italy; IOM-CNR Laboratorio TASC, Area Science Park, s.s. 14 km 163.5, Basovizza, 34149 Trieste, Italy; IOM-CNR DEMOCRITOS Theory@Elettra Group, Sincrotrone Trieste, Area Science Park, s.s. 14 km 163.5, Basovizza, 34149 Trieste, Italy; Consorzio Interuniversitario Nazionale per la Scienza e la Tecnologia dei Materiali (INSTM), Unità di ricerca di Trieste, piazzale Europa 1, 34128 Trieste, Italy (literal)
Titolo
  • NH3-NO Coadsorption System on Pt(111). I. Structure of the Mixed Layer (literal)
Abstract
  • In the selective catalytic reduction (SCR) process, nitrogen oxides are selectively transformed to N2 by reductants such as ammonia. The specificity of this reaction on platinum-based catalysts was tentatively attributed to the formation of NH3-NO coadsorption complexes, as indicated by several surface science techniques. Here we combine scanning tunneling microscopy (STM) and density functional theory (DFT) calculations to characterize the NH3-NO complex at the atomic scale on the (111) surface of platinum, investigating the intermolecular interactions that tune the selectivity. In this first article, we analyze the structures that arise upon coadsorption of NH3 and NO in terms of adsorption sites, geometry, energetics, and charge rearrangement. An ordered 2 × 2 adlayer forms, where the two molecules are arranged in a configuration that maximizes mutual interactions. In this structure, NH3 adsorbs on-top and NO on fcc-hollow sites, leading to a cohesional stabilization of the extended layer, calculated to be 0.29 eV/unit cell. The calculated vibrational energies of the coadsorption structure agree with the experimental values found in the literature. (literal)
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