Anchoring functional molecules on TiO2 surfaces: A comparison between the carboxylic and the phosphonic acid group

The adsorption of formic acid on clean TiO 2 anatase (101) and rutile (110) surfaces is studied by density-functional-based methods and compared with the results for coupling related phosphonic acids to titania surfaces. The preferred adsorption mode of the formic acid on both surfaces is a dissocia...

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Bibliographic Details
Published inEuropean physical journal plus Vol. 126; no. 10; p. 98
Main Authors Luschtinetz, R., Gemming, S., Seifert, G.
Format Journal Article
LanguageEnglish
Published Berlin/Heidelberg Springer-Verlag 01.10.2011
Springer Nature B.V
Subjects
Acids
Adsorbates
Adsorption
Anatase
Applied and Technical Physics
Atomic
Charge distribution
Complex Systems
Condensed Matter Physics
Coupling
Electron states
Energy gap
Focus Point on Open Issues of Interface Computation at Complementary Time and Length Scales
Formic acid
Mathematical and Computational Physics
Molecular
Optical and Plasma Physics
Orbitals
Phosphonic acids
Physics
Physics and Astronomy
Regular Article
Rutile
Surface chemistry
Theoretical
Titanium dioxide
Phosphonic Acid
HCOOH
Rutile
Adsorption Complex
Adsorption Energy
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Summary:The adsorption of formic acid on clean TiO 2 anatase (101) and rutile (110) surfaces is studied by density-functional-based methods and compared with the results for coupling related phosphonic acids to titania surfaces. The preferred adsorption mode of the formic acid on both surfaces is a dissociative bridging bidentate complex, which is similar to the adsorption geometry of phosphonic acid. Higher adsorption energies and shorter Ti-O bond lengths indicate that phosphonic acid binds more strongly to TiO 2 than formic acid. The preference for the bidentate adsorption mode is supported by a detailed analysis of the charge distribution in the adsorption complexes. The strong interfacial electronic coupling between the adsorbate orbitals and the electronic states of the anatase (101) surface slab leads to additional states in the band gap of the clean surface. For rutile (110) no or only weak coupling of the adsorbate orbitals and the surface states occurs at the band edges, which leads to an increase of the band gap.
ISSN:2190-5444
2190-5444
DOI:10.1140/epjp/i2011-11098-4