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.
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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
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- Chen, J., Li, Y.-F., Sit, P., & Selloni, A. (2013). Chemical Dynamics of the First Proton-Coupled Electron Transfer of Water Oxidation on TiO2 Anatase. Journal of the American Chemical Society. https://doi.org/10.1021/ja410685m
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