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Cited by 435

The DOI matches its Crossref record; 3 of the 3 references it cites were found in a registry or an index.

Formic Acid Adsorption on Dry and Hydrated TiO2 Anatase (101) Surfaces by DFT Calculations

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Vittadini, A., Selloni, A., Rotzinger, F. P., Grätzel, M.·2000·The Journal of Physical Chemistry B
DOI 10.1021/jp993583b
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Abstract

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.

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Metadata

Authors
Vittadini, A., Selloni, A., Rotzinger, F. P., & Grätzel, M.
Venue
The Journal of Physical Chemistry B
Publisher
American Chemical Society (ACS)
Published
2000-01-13
Volume
104
Issue
6
Pages
1300-1306
ISSN
  • 1520-5207 (ISSN-L)
  • 1520-6106
DOI
10.1021/jp993583b
OpenAlex
W2045478940
Cited by
435
References
3
FWCI
5.29
Type
journal article
Language
en
Open access
green

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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.

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