skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Formic acid adsorption on dry and hydrated TiO{sub 2} anatase (101) surfaces by DFT calculations

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.

Authors:
; ; ;
Publication Date:
Research Org.:
CSSRCC-CNR, Padova (IT)
OSTI Identifier:
20017545
Resource Type:
Journal Article
Journal Name:
Journal of Physical Chemistry B: Materials, Surfaces, Interfaces, amp Biophysical
Additional Journal Information:
Journal Volume: 104; Journal Issue: 6; Other Information: PBD: 17 Feb 2000; Journal ID: ISSN 1089-5647
Country of Publication:
United States
Language:
English
Subject:
14 SOLAR ENERGY; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; TITANIUM OXIDES; SORPTIVE PROPERTIES; FORMIC ACID; ADSORPTION; SODIUM COMPOUNDS; FORMATES; ORGANIC SOLAR CELLS; DYES

Citation Formats

Vittadini, A, Selloni, A, Rotzinger, F P, and Graetzel, M. Formic acid adsorption on dry and hydrated TiO{sub 2} anatase (101) surfaces by DFT calculations. United States: N. p., 2000. Web. doi:10.1021/jp993583b.
Vittadini, A, Selloni, A, Rotzinger, F P, & Graetzel, M. Formic acid adsorption on dry and hydrated TiO{sub 2} anatase (101) surfaces by DFT calculations. United States. doi:10.1021/jp993583b.
Vittadini, A, Selloni, A, Rotzinger, F P, and Graetzel, M. Thu . "Formic acid adsorption on dry and hydrated TiO{sub 2} anatase (101) surfaces by DFT calculations". United States. doi:10.1021/jp993583b.
@article{osti_20017545,
title = {Formic acid adsorption on dry and hydrated TiO{sub 2} anatase (101) surfaces by DFT calculations},
author = {Vittadini, A and Selloni, A and Rotzinger, F P and Graetzel, M},
abstractNote = {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.},
doi = {10.1021/jp993583b},
journal = {Journal of Physical Chemistry B: Materials, Surfaces, Interfaces, amp Biophysical},
issn = {1089-5647},
number = 6,
volume = 104,
place = {United States},
year = {2000},
month = {2}
}