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
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{
"id": "1728",
"updated": "2023-04-12T09:18:56.052354+00:00",
"metadata": {
"version": 1,
"contributors": [
{
"givennames": "Pablo G.",
"affiliations": [
"Institute of Catalysis and Petrochemistry, ICP, Spanish National Research Council, CSIC, 28049 Madrid, Spain",
"Institute of Physics Rosario, IFIR, National Scientific and Technical Research Council, CONICET, S2000EKF Rosario, Santa Fe, Argentina"
],
"email": "p.lustemberg@csic.es",
"familyname": "Lustemberg"
},
{
"givennames": "Chengwu",
"affiliations": [
"School of Space and Environment, Beihang University, Beijing 100191, P.R. China"
],
"familyname": "Yang"
},
{
"givennames": "Yuemin",
"affiliations": [
"Institute of Functional Interfaces, IFG, Karlsruhe Institute of Technology, KIT, 76344 Eggenstein-Leopoldshafen, Germany"
],
"familyname": "Wang"
},
{
"givennames": "Christof",
"affiliations": [
"Institute of Functional Interfaces, IFG, Karlsruhe Institute of Technology, KIT, 76344 Eggenstein-Leopoldshafen, Germany"
],
"familyname": "W\u00f6ll"
},
{
"givennames": "M. Veronica",
"affiliations": [
"Institute of Catalysis and Petrochemistry, ICP, Spanish National Research Council, CSIC, 28049 Madrid, Spain"
],
"familyname": "Ganduglia-Pirovano"
}
],
"title": "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",
"_oai": {
"id": "oai:materialscloud.org:1728"
},
"keywords": [
"CO vibrational frequency",
"DFT HSE06 and PBE",
"CeO2(111), (110), (100)",
"oxidized and reduced ceria"
],
"publication_date": "Apr 12, 2023, 11:18:56",
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"description": "CO adsorption calculations and its vibration frequency on oxidized and reduced CeO2(100) using the HSE06 and PBE functionals.",
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"description": "CO adsorption calculations and its vibration frequency on oxidized and reduced CeO2(110) using the HSE06 and PBE functionals.",
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"key": "Ceria(111).zip",
"description": "CO adsorption calculations and its vibration frequency on oxidized and reduced CeO2(111) using the HSE06 and PBE functionals.",
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{
"key": "COgas.zip",
"description": "CO molecule in gas phase optimized with HSE06 and PBE and their vibration frequencies",
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{
"key": "README.txt",
"description": "Contains the necessary information that describes the supplied data.",
"checksum": "md5:2ec9532372f8c6723441aed1e38b39b2",
"size": 2120
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"references": [
{
"citation": "Pablo G. Lustemberg, Chengwu Yang, Yuemin Wang, Christof W\u00f6ll, M. Ver\u00f3nica Ganduglia-Pirovano, J. Chem. Phys XX, XXX (2023)",
"type": "Journal reference"
}
],
"description": "The facet-dependent adsorption of CO on oxidized and reduced CeO\u2082 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.",
"status": "published",
"license": "Creative Commons Attribution 4.0 International",
"conceptrecid": "1727",
"is_last": true,
"mcid": "2023.62",
"edited_by": 576,
"id": "1728",
"owner": 64,
"license_addendum": null,
"doi": "10.24435/materialscloud:7n-7m"
},
"revision": 4,
"created": "2023-04-11T07:57:52.009385+00:00"
}