Formic acid adsorption on dry and hydrated TiO2 anatase (101) surfaces by DFT calculations

A. Vittadini, Annabella Selloni, F. P. Rotzinger, M. Grätzel

Research output: Contribution to journalArticlepeer-review

395 Scopus citations


The adsorption of formic acid and sodium formate on the stoichiometric anatase (101) surface has been studied by means of density functional calculations with a slab geometry. On the clean surface, the most stable adsorption structure for HCOOH is a molecular monodentate configuration, hydrogen bonded to a surface bridging oxygen, while for HCOONa a dissociated bridging bidentate geometry is preferred. The bidentate chelating structure is energetically unstable for both the acid and the salt. On the hydrated surface, both HCOOH and HCOONa preferentially form an inner-sphere adsorption complex. HCOOH maintains a monodentate coordination, but, due to the interaction with a nearby water molecule, it becomes dissociated, while HCOONa again prefers a bridging bidentate structure. The energies for adsorption from an aqueous solution are estimated to be 0.30 and 0.79 eV for HCOOH and HCOONa, respectively.

Original languageEnglish (US)
Pages (from-to)1300-1306
Number of pages7
JournalJournal of Physical Chemistry B
Issue number6
StatePublished - Feb 17 2000

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry


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