Electronic structure of point defects in rutile<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">TiO</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>

Yu, Naichang; Halleý, J. W.

doi:10.1103/physrevb.51.4768

Cited by 71 publications

(41 citation statements)

References 22 publications

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“…Reports of the electron trapping energy of range between 0.1 and 1 eV [111,[487][488][489][490][491], consistent with photoemission results for electronic defects on the surface of TiO 2 single crystal surfaces [175]. The energies of surface electron trap states can be affected by applied potential (in an electrochemical system) [492] by local structure and dielectric properties [411] or by the presence of adsorbates.…”

Section: Electron Trappingsupporting

confidence: 69%

“…A variety of theoretical assessments have examined this issue [487,526,527,806,827,829,831,844,1655,1658,1660,1667,[1692][1693][1694][1695][1696][1697][1698][1699][1700][1701][1702]. Experimentally, techniques such as angle-resolved photoemission [1703] and STM [527] have attempted to address the degree of localization of electronic defect states on the surface of R TiO 2 (110).…”

Section: Surface Defectsmentioning

confidence: 98%

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A surface science perspective on TiO2 photocatalysis

Henderson

2011

Surface Science Reports

1,872

1,634

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a b s t r a c tThe field of surface science provides a unique approach to understanding bulk, surface and interfacial phenomena occurring during TiO 2 photocatalysis. This review highlights, from a surface science perspective, recent literature that provides molecular-level insights into photon-initiated events occurring at TiO 2 surfaces. Seven key scientific issues are identified in the organization of this review. These are: (1) photon absorption, (2) charge transport and trapping, (3) electron transfer dynamics, (4) the adsorbed state, (5) mechanisms, (6) poisons and promoters, and (7) phase and form. This review ends with a brief examination of several chemical processes (such as water splitting) in which TiO 2 photocatalysis has made significant contributions in the literature.

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Section: Electron Trappingsupporting

confidence: 69%

Section: Surface Defectsmentioning

confidence: 98%

A surface science perspective on TiO2 photocatalysis

Henderson

2011

Surface Science Reports

1,872

1,634

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“…As a result, workers are using various schemes to try to carry out atomic relaxation and dynamic studies which take some account of the electronic structure as it changes during atomic motion, without keeping the full description of the electronic structure which is present in these first principles methods. Here we describe the application of one of these approaches, which we have called selfconsistent tight binding (SCTB) [7,8], to a problem of nanoparticle modeling.…”

Section: Introductionmentioning

confidence: 99%

“…In this paper, we describe some results of a study of anatase and rutile nanocrystals in water which use the SCTB method developed for this kind of application. Section 2 briefly reviews the method, which has been extensively described elsewhere [7,8]; Section 3 describes some previous SCTB the results on liquid water and anatase nanocrystals. Section 4 describes results on rutile and anatase nanocrystals in water and Section 6 contains discussion and conclusions.…”

Section: Introductionmentioning

confidence: 99%

Self-consistent tight binding molecular dynamics study of TiO2 nanoclusters in water

Erdin

Lin

Halleý

et al. 2007

Journal of Electroanalytical Chemistry

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“…The electronic states of oxygen vacancies on the TiO 2 surface have been studied well by theoretical calculations [4][5][6], while theoretical or experimental studies of the electronic states at steps are rarely found in the literature. The reason for the poor numbers of experimental studies on the electronic states of surface defects including steps would be the difficulty in their selective measurement.…”

Section: Introductionmentioning

confidence: 99%

Optical Second Harmonic Generation from Periodic Steps on Rutile TiO2(110)

Takahashi

Watanabe

Mizutani

2010

e-J. Surf. Sci. Nanotechnol.

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We have succeeded in observing optical second harmonic generation (SHG) from steps on the TiO2 surfaces adsorbed with HCOOH. The samples were single crystals of rutile TiO2 with (110), (15 15 4), (13 9 0), and (671) faces. These samples underwent annealing in O2 gas, HF etching, and immersion into HCOOH aqueous solution to adsorb HCOOH molecules on their surfaces. Their surfaces were characterized by reflection high energy electron diffraction (RHEED) and atomic force microscopy (AFM), and were confirmed to have regularly aligned steps created by the miscut of the samples. SH intensity as a function of the sample rotation angle was measured in air with the incident angle of 2• at the SH photon energy of 2ω = 4.66 eV. The SH intensity from the surfaces with steps were 2 to 3 orders of magnitude stronger than that from the (110) surface. The SH intensity patterns from these stepped surfaces were anisotropic. The result indicates that the contribution of the surface steps was observed selectively.

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Electronic structure of point defects in rutileTiO2

Cited by 71 publications

References 22 publications

A surface science perspective on TiO2 photocatalysis

A surface science perspective on TiO2 photocatalysis

Self-consistent tight binding molecular dynamics study of TiO2 nanoclusters in water

Optical Second Harmonic Generation from Periodic Steps on Rutile TiO2(110)

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