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Configuration of Ammonia on CU{311}: Infrared Spectroscopy and First-Principles Theory
dc.contributor.author | Krit Sitathani, Krit | |
dc.contributor.author | Temprano, Israel | |
dc.contributor.author | Jenkins, Stephen J. | |
dc.date.accessioned | 2024-08-09T08:28:07Z | |
dc.date.available | 2024-08-09T08:28:07Z | |
dc.date.issued | 2024-02-01 | |
dc.identifier.citation | J. Chem. Phys. 160, 054703 (2024); doi: 10.1063/5.0187552 | es_ES |
dc.identifier.issn | 0021-9606 | |
dc.identifier.issn | 1089-7690 (E-ISSN) | |
dc.identifier.uri | http://hdl.handle.net/2183/38504 | |
dc.description.abstract | [Abstract]: We describe Reflection Absorption Infrared Spectroscopy (RAIRS) and first-principles Density Functional Theory (DFT) studies of ammonia adsorption on the Cu{311} surface. Our experimental results indicate an upright chemisorbed species at low coverages, with at least one additional species accompanying this at higher coverages. Our high-coverage RAIRS data cannot be fully explained by DFT models containing only ammonia or its dissociation products, even allowing for molecular tilt and/or the formation of a bilayer. We therefore also consider urea and formamide as possible products of surface reaction with residual carbon monoxide, but these species are again not fully compatible with our observed spectra. The overlayer composition at high coverages remains mysterious. | es_ES |
dc.description.sponsorship | The calculations were performed at the Cambridge Service for Data-Driven Discovery (CSD3). I.T. acknowledges support from a Beatriz Galindo senior fellowship (BG22/00148) from the Spanish Ministry of Science and Innovation. | es_ES |
dc.language.iso | eng | es_ES |
dc.publisher | AIP Publishing | es_ES |
dc.relation | info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/BG22/000148/ES | es_ES |
dc.relation.uri | https://doi.org/10.1063/5.0187552 | es_ES |
dc.rights | © 2024 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/). | es_ES |
dc.subject | Density functional theory | es_ES |
dc.subject | Copper | es_ES |
dc.subject | Adsorption | es_ES |
dc.subject | Infrared spectroscopy | es_ES |
dc.subject | Surface reactions | es_ES |
dc.title | Configuration of Ammonia on CU{311}: Infrared Spectroscopy and First-Principles Theory | es_ES |
dc.type | info:eu-repo/semantics/article | es_ES |
dc.rights.access | info:eu-repo/semantics/openAccess | es_ES |
UDC.journalTitle | The Journal of Chemical Physics | es_ES |
UDC.volume | 160 | es_ES |
UDC.issue | 5 | es_ES |
UDC.startPage | Article 054703 | es_ES |
dc.identifier.doi | 10.1063/5.0187552 |
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