Density functional theory study of formic acid adsorption on anatase TiO2(001): Geometries, energetics, and effects of coverage, hydration, and reconstruction (Articolo in rivista)

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  • Density functional theory study of formic acid adsorption on anatase TiO2(001): Geometries, energetics, and effects of coverage, hydration, and reconstruction (Articolo in rivista) (literal)
Anno
  • 2006-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/jp056572t (literal)
Alternative label
  • X.Q. Gong; A. Selloni ; A. Vittadini (2006)
    Density functional theory study of formic acid adsorption on anatase TiO2(001): Geometries, energetics, and effects of coverage, hydration, and reconstruction
    in The journal of physical chemistry. B; ACS, American chemical society, Washington, DC (Stati Uniti d'America)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • X.Q. Gong; A. Selloni ; A. Vittadini (literal)
Pagina inizio
  • 2804 (literal)
Pagina fine
  • 2811 (literal)
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  • http://pubs.acs.org/doi/abs/10.1021/jp056572t (literal)
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  • 110 (literal)
Rivista
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  • 6 (literal)
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  • Scopu (literal)
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • 1,2 : Department of Chemistry, Princeton University, Princeton, NJ 08544, United States / 3 : Dipartimento di Scienze Chimiche, Università di Padova, Padova, Italy / 3 : Istituto di Scienze e Tecnologie Molecolari, Consiglio Nazionale delle Ricerche di Padova, Padova, Italy (literal)
Titolo
  • Density functional theory study of formic acid adsorption on anatase TiO2(001): Geometries, energetics, and effects of coverage, hydration, and reconstruction (literal)
Abstract
  • We present density functional theory calculations and first-principles molecular dynamics simulations of formic acid adsorption on anatase TiO2(001), the minority surface exposed by anatase TiO2 nanoparticles. A wide range of factors that may affect formic acid adsorption, such as coverage, surface hydration, and reconstruction, are considered. It is found that (i) formic acid dissociates spontaneously on unreconstructed clean TiO2(001)-1 x 1, as well as on the highly reactive ridge of the reconstructed TiO2(001)-1 x 4 surface; (ii) on both the 1 x 1 and 1 x 4 surfaces, various configurations of dissociated formic acid exist with adsorption energies of about 1.5 eV, which very weakly depend on the coverage; (iii) bidentate adsorption configurations, in which the formate moiety binds to the surface through two Ti-O bonds, are energetically more favored than monodentate ones; (iv) partial hydration of TiO2(001)-1 x 1 tends to favor the bidentate chelating configuration with respect to the bridging one but has otherwise little effect on the adsorption energetics; and (v) physical adsorption of formic acid on fully hydrated TiO2(001)-1 x 1 is also fairly strong. Comparison of the present results for formic acid adsorption with those for water and methanol under similar conditions provides valuable insights to the understanding of recent experimental results concerning the coadsorption of these molecules. (literal)
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