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Butterfield, I. M.; Christensen, Paul; Hamnett, A.; Shaw, Katherine; Walker, Gavin; Walker, Shawn; Howarth, C. R.

doi:10.1023/a:1018453402332

Cited by 119 publications

(43 citation statements)

References 13 publications

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“…For the clean surface the driving force for the relaxation is provided by the undercoordination ͑five-fold, rather than six-fold in the bulk crystal͒ of the surface Ti ions. The displacements of the surface O and Ti ions in the ͓010͔ direction (Ϫ0.3 Å (2) 9.45 0.28 0.00 Ti (3) 19.62 0.27 1.00 Ti (4) 19.37 0.02 0.00 O (5) 9.49 0.02 0.00 O (6) 9.49 0.02 0.00 K 18.03 0. 00 FIG.…”

Section: A Optimized Geometrymentioning

confidence: 99%

“…2 The catalytic properties 3,4 are still being explored and new applications exploiting these properties are being investigated at the present time. 5 TiO 2 is also of interest as a model system for studying the physical and chemical properties of complex metal oxides. The simple, highly symmetric rutile structure is amenable to simulation using a variety of first principles ͑ab initio͒ techniques.…”

Section: Introductionmentioning

confidence: 99%

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First-principles study of potassium adsorption onTiO2surfaces

1999

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We present an ab initio study of alkali metal adsorption on metal oxide surfaces. We have investigated the changes that occur to the structure and electronic properties of the rutile TiO 2 ͑100͒ surface when a 1 2 monolayer of potassium atoms is adsorbed. The K atoms are reduced to K ϩ ions as charge transfer occurs from the K 3s orbital to localized Ti 3d orbitals at the surface of the substrate. The occupied Ti 3d states lie about 1 eV above the O 2 p valence band maximum in agreement with recent photoemission studies. The Ti 3d states are spin polarized and are similar to those found at oxygen deficient TiO 2 surfaces. The geometric structure also undergoes significant relaxation as the lattice is polarized around the reduced Ti sites. The calculated surface structure is in excellent agreement with x-ray adsorption data. ͓S0163-1829͑99͒04224-1͔

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Section: A Optimized Geometrymentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

First-principles study of potassium adsorption onTiO2surfaces

1999

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“…This interest is, in part, due to the existing applications of TiO 2 as a white pigment and as a catalyst support [1,2] but also due to the many new applications currently under investigation. Recent examples include self cleaning paint coatings [3], catalytically active paving stones [4], solar cells [5] and water disinfection [6]. TiO 2 is also of interest as a model transition metal oxide.…”

Section: Introductionmentioning

confidence: 99%

The influence of soft vibrational modes on our understanding of oxide surface structure

Harrison¹,

Wang²,

Muscat³

et al. 1999

Faraday Disc.

108

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We examine the reasons for the poor quantitative agreement between the structures predicted from the minimum energy configuration of first principles calculations and those deduced from surface xray diffraction experiments for the structure properties of the TiO 2 (110) surface. In order to confine all numerical approximations very large scale all-electron first principles calculations are used. We find a very soft, anisotropic and anharmonic surface rigid-unit vibrational mode which involves displacements of the surface ions of approximately 0.15Å for thermal vibrations corresponding to room temperature. It is concluded that in order to perform an accurate comparison between theory and experiment for this and perhaps other oxide surfaces it will be necessary to take account of such anisotropic vibrations in models used to interpret experimental data. In addition the contribution of the vibrational entropy to the surface free energy is likely to be significant and must be taken into account when computing surface energies and structures.

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“…2-(a), the redox potential of potassium hexacyanoferrate(III) on the titanium dioxide electrode was ca. -500 mV (vs. Ag/ AgCl), because this reaction occurs on the electrode surface: 6 TiO 2 +H 2 O+H + +e -Ti(OH) 3 This reaction affected the redox potential of potassium hexacyanoferrate(III). The redox peak shifted towards a lower negative potential with addition of glycine ( Fig.…”

Section: Resultsmentioning

confidence: 99%