The DOI matches its Crossref record; 23 of the 23 references it cites were found in a registry or an index.
Surface and subsurface oxygen vacancies in anataseTiO2and differences with rutile
Abstract
First-principles density-functional theory calculations in the generalized gradient approximation are carried out to study the relative stabilities of oxygen vacancies at surface and subsurface sites of anatase ${\text{TiO}}_{2}(101)$ and ${\text{TiO}}_{2}(001)$, and, for comparison, of the prototypical rutile ${\text{TiO}}_{2}(110)$ surface. Our results indicate that these defects are significantly more stable at subsurface than at surface sites in the case of anatase surfaces, whereas bridging oxygen sites are favored for O vacancies at rutile ${\text{TiO}}_{2}(110)$. Also, calculations of O-vacancy diffusion pathways at anatase ${\text{TiO}}_{2}(101)$ show that the energy barrier to diffuse from surface-to-subsurface sites is sufficiently low to ensure a rapid equilibration of the vacancy distribution at typical surface annealing temperatures. These results could explain why, experimentally, anatase surfaces are found to have a significantly lower defect concentration and/or to be more difficult to reduce than those of rutile.
Overview
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Citations
Cites
Generalized Gradient Approximation Made Simple
Perdew, J. P., Burke, K., & Ernzerhof, M. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.3865 · Cited by 215,824
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
Vanderbilt, D. (1990) · Physical Review B · doi:10.1103/physrevb.41.7892 · Cited by 23,185
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
Henkelman, G., Uberuaga, B. P., & Jónsson, H. (2000) · The Journal of Chemical Physics · doi:10.1063/1.1329672 · Cited by 21,620
Grätzel, M. (2001) · Nature · doi:10.1038/35104607 · Cited by 12,687
Photocatalysis on TiO2 Surfaces: Principles, Mechanisms, and Selected Results
Linsebigler, A. L., Lu, G., & Yates, J. T. (1995) · Chemical Reviews · doi:10.1021/cr00035a013 · Cited by 11,575
The surface science of titanium dioxide
Diebold, U. (2003) · Surface Science Reports · doi:10.1016/s0167-5729(02)00100-0 · Cited by 7,944
Insights into Current Limitations of Density Functional Theory
Cohen, A. J., Mori-Sánchez, P., & Yang, W. (2008) · Science · doi:10.1126/science.1158722 · Cited by 2,527
Structure and energetics of stoichiometricTiO2anatase surfaces
Lazzeri, M., Vittadini, A., & Selloni, A. (2001) · Physical Review B · doi:10.1103/physrevb.63.155409 · Cited by 1,454
Self-citationThermodynamic analysis of phase stability of nanocrystalline titania
Zhang, H., & Banfield, J. F. (1998) · Journal of Materials Chemistry · doi:10.1039/a802619j · Cited by 1,322
Ganduglia-Pirovano, M. V., Hofmann, A., & Sauer, J. (2007) · Surface Science Reports · doi:10.1016/j.surfrep.2007.03.002 · Cited by 1,284
Cited by
Tuning defects in oxides at room temperature by lithium reduction
Ou, G., Xu, Y., Wen, B., Lin, R., Ge, B., Tang, Y., Liang, Y., Yang, C., Huang, K., Zu, D., et al. (2018) · Nature Communications · doi:10.1038/s41467-018-03765-0 · Cited by 722
Structure Sensitivity of Au‐TiO2 Strong Metal–Support Interactions
Zhang, Y., Liu, J., Qian, K., Jia, A., Li, D., Shi, L., Hu, J., Zhu, J., & Huang, W. (2021) · Angewandte Chemie International Edition · doi:10.1002/anie.202101928 · Cited by 341
Metadata
- Authors
- Cheng, H., & Selloni, A.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2009-03-16
- Volume
- 79
- Issue
- 9
- ISSN
- 1098-0121 (ISSN-L)
- 1550-235X
- OpenAlex
- W1998017377
- Cited by
- 310
- References
- 23
- FWCI
- 6.86
- Type
- journal article
- Language
- en
- Open access
- closed
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
How to cite
Cite CoChat for the checks on this page, and the paper for its own findings.
- This page
- CoChat. (2026). Citation check: Surface and subsurface oxygen vacancies in anataseTiO2and differences with rutile. https://app.cochat.ai/papers/10.1103/physrevb.79.092101
- The paper
- Cheng, H., & Selloni, A. (2009). Surface and subsurface oxygen vacancies in anataseTiO2and differences with rutile. Physical Review B. https://doi.org/10.1103/physrevb.79.092101
Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
