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Density Functional Theory Calculations of Oxygen Vacancy Formation and Subsequent Molecular Adsorption on Oxide Surfaces
Open accessAbstract
Abstract The surface oxygen vacancy formation energy (EOvac) is an important parameter in determining the catalytic activity of metal oxides. Estimating these energies can therefore lead to data-driven design of promising catalyst candidates. In the present study, we determine EOvac for various insulating and semiconducting oxides. Statistical investigations indicate that the band gap, bulk formation energy, and electron affinity are factors that strongly influence EOvac. Electrons enter defect states after O desorption, and these states can be in the valence band, mid-gap, or in the conduction band. Subsequent adsorption of O2, NO, CO, CO2, and H2 molecules on an O-deficient surface is also investigated. These molecules become preferentially adsorbed at the defect sites, and EOvac is identified as the dominant factor that determines the adsorption mode as well as a descriptor that shows good correlation with the adsorption energy.
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Cites
Surface point defects on bulk oxides: atomically-resolved scanning probe microscopy
Setvín, M., Wagner, M., Schmid, M., Parkinson, G. S., & Diebold, U. (2017) · Chemical Society Reviews · doi:10.1039/c7cs00076f · Cited by 134
Cited by
Machine Learning for Catalysis Informatics: Recent Applications and Prospects
Toyao, T., Maeno, Z., Takakusagi, S., Kamachi, T., Takigawa, I., & Shimizu, K.-I. (2020) · ACS Catalysis · doi:10.1021/acscatal.9b04186 · Cited by 617
Self-citationMetal–support interactions in metal oxide-supported atomic, cluster, and nanoparticle catalysis
Leybo, D., Etim, U. J., Monai, M., Bare, S. R., Zhong, Z., & Vogt, C. (2024) · Chemical Society Reviews · doi:10.1039/d4cs00527a · Cited by 417
The Open Catalyst 2022 (OC22) Dataset and Challenges for Oxide Electrocatalysts
Tran, R., Lan, J., Shuaibi, M., Wood, B. M., Goyal, S., Das, A., Heras-Domingo, J., Kolluru, A., Rizvi, A., Shoghi, N., et al. (2023) · ACS Catalysis · doi:10.1021/acscatal.2c05426 · Cited by 329
Metadata
- Authors
- Hinuma, Y., Toyao, T., Kamachi, T., Maeno, Z., Takakusagi, S., Furukawa, S., Takigawa, I., & Shimizu, K.-I.
- Venue
- The Journal of Physical Chemistry C
- Publisher
- American Chemical Society (ACS)
- Published
- 2018-11-27
- Volume
- 122
- Issue
- 51
- Pages
- 29435-29444
- ISSN
- 1932-7447 (ISSN-L)
- 1932-7455
- OpenAlex
- W2902127761
- Cited by
- 214
- References
- 1
- FWCI
- 3.61
- Type
- journal article
- Language
- en
- Open access
- hybrid
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- The paper
- Hinuma, Y., Toyao, T., Kamachi, T., Maeno, Z., Takakusagi, S., Furukawa, S., Takigawa, I., & Shimizu, K.-I. (2018). Density Functional Theory Calculations of Oxygen Vacancy Formation and Subsequent Molecular Adsorption on Oxide Surfaces. The Journal of Physical Chemistry C. https://doi.org/10.1021/acs.jpcc.8b11279
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