The DOI matches its Crossref record; 3 of the 3 references it cites were found in a registry or an index.
Chemical Dynamics of the First Proton-Coupled Electron Transfer of Water Oxidation on TiO2 Anatase
Abstract
Titanium dioxide (TiO2) is a prototype, water-splitting (photo)catalyst, but its performance is limited by the large overpotential for the oxygen evolution reaction (OER). We report here a first-principles density functional theory study of the chemical dynamics of the first proton-coupled electron transfer (PCET), which is considered responsible for the large OER overpotential on TiO2. We use a periodic model of the TiO2/water interface that includes a slab of anatase TiO2 and explicit water molecules, sample the solvent configurations by first principles molecular dynamics, and determine the energy profiles of the two electronic states involved in the electron transfer (ET) by hybrid functional calculations. Our results suggest that the first PCET is sequential, with the ET following the proton transfer. The ET occurs via an inner sphere process, which is facilitated by a state in which one electronic hole is shared by the two oxygen ions involved in the transfer.
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
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
The Mechanism of Water Oxidation: From Electrolysis via Homogeneous to Biological Catalysis
Dau, H., Limberg, C., Reier, T., Risch, M., Roggan, S., & Strasser, P. (2010) · ChemCatChem · doi:10.1002/cctc.201000126 · Cited by 1,783
Cited by
Li, H., Shang, J., Yang, Z., Shen, W., Ai, Z., & Zhang, L. (2017) · Environmental Science & Technology · doi:10.1021/acs.est.7b00040 · Cited by 538
Vu, N., Kaliaguine, S., & Do, T. (2019) · Advanced Functional Materials · doi:10.1002/adfm.201901825 · Cited by 445
First-principles-based multiscale modelling of heterogeneous catalysis
Bruix, A., Margraf, J. T., Andersen, M., & Reuter, K. (2019) · Nature Catalysis · doi:10.1038/s41929-019-0298-3 · Cited by 339
Calegari Andrade, M. F., Ko, H.-Y., Zhang, L., Car, R., & Selloni, A. (2020) · Chemical Science · doi:10.1039/c9sc05116c · Cited by 267
Self-citationThin Water Films at Multifaceted Hematite Particle Surfaces
Boily, J.-F., Yeşilbaş, M., Md. Musleh Uddin, M., Baiqing, L., Trushkina, Y., & Salazar-Alvarez, G. (2015) · Langmuir · doi:10.1021/acs.langmuir.5b03167 · Cited by 34
Metadata
- Authors
- Chen, J., Li, Y.-F., Sit, P., & Selloni, A.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2013-12-10
- Volume
- 135
- Issue
- 50
- Pages
- 18774-18777
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2315249098
- Cited by
- 182
- References
- 3
- FWCI
- 4.69
- 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
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.
