Pablo G. Lustemberg^1,2*, Chengwu Yang³, Yuemin Wang⁴, Christof Wöll⁴, M. Veronica Ganduglia-Pirovano¹

1 Institute of Catalysis and Petrochemistry, ICP, Spanish National Research Council, CSIC, 28049 Madrid, Spain

2 Institute of Physics Rosario, IFIR, National Scientific and Technical Research Council, CONICET, S2000EKF Rosario, Santa Fe, Argentina

3 School of Space and Environment, Beihang University, Beijing 100191, P.R. China

4 Institute of Functional Interfaces, IFG, Karlsruhe Institute of Technology, KIT, 76344 Eggenstein-Leopoldshafen, Germany

* Corresponding authors emails: p.lustemberg@csic.es

DOI10.24435/materialscloud:7n-7m [version v1]

Publication date: Apr 12, 2023

How to cite this record

Pablo G. Lustemberg, Chengwu Yang, Yuemin Wang, Christof Wöll, M. Veronica Ganduglia-Pirovano, Vibrational frequencies of CO bound to all three low-index cerium oxide surfaces: a consistent theoretical description of vacancy-induced changes using density functional theory, Materials Cloud Archive 2023.62 (2023), https://doi.org/10.24435/materialscloud:7n-7m

Description

The facet-dependent adsorption of CO on oxidized and reduced CeO₂ single crystal surfaces is reviewed, with emphasis on the effect of CO coverage and the ability of state-of-the-art quantum-mechanical methods to provide reliable energies and an accurate description of the IR vibrational frequency of CO. Comparison with detailed, high-resolution experimental IRRAS data performed on single crystal samples allows the assignment of the different CO vibrational bands observed on all three low-index ceria surfaces. Good agreement is achieved with the hybrid DFT approach with the HSE06 functional and with saturation coverage. It is shown that CO is very sensitive to the structure of cerium oxide surfaces and to the presence of oxygen vacancies. The combined theoretical-experimental approach offers new opportunities for a better characterization of ceria nanoparticles and for unraveling changes occurring during reactions involving CO at higher pressures.

Materials Cloud sections using this data

Files

File name	Size	Description
Ceria(100).zip MD5md5:07d356a8dc53dc828d5466a8a88b33b0	37.4 MiB	CO adsorption calculations and its vibration frequency on oxidized and reduced CeO2(100) using the HSE06 and PBE functionals.
Ceria(110).zip MD5md5:43d22215edc0c90e86e9ee77de305e07	21.2 MiB	CO adsorption calculations and its vibration frequency on oxidized and reduced CeO2(110) using the HSE06 and PBE functionals.
Ceria(111).zip MD5md5:cc87f72025427ef917e21f0903d7bd95	15.0 MiB	CO adsorption calculations and its vibration frequency on oxidized and reduced CeO2(111) using the HSE06 and PBE functionals.
COgas.zip MD5md5:20fb823f2e10f89670b9d150f02fe85c	392.3 KiB	CO molecule in gas phase optimized with HSE06 and PBE and their vibration frequencies
README.txt MD5md5:2ec9532372f8c6723441aed1e38b39b2	2.1 KiB	Contains the necessary information that describes the supplied data.

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External references

Keywords

CO vibrational frequency DFT HSE06 and PBE CeO2(111), (110), (100) oxidized and reduced ceria