Configuration of Ammonia on CU{311}: Infrared Spectroscopy and First-Principles Theory
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Configuration of Ammonia on CU{311}: Infrared Spectroscopy and First-Principles TheoryData
2024-02-01Cita bibliográfica
J. Chem. Phys. 160, 054703 (2024); doi: 10.1063/5.0187552
Resumo
[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.
Palabras chave
Density functional theory
Copper
Adsorption
Infrared spectroscopy
Surface reactions
Copper
Adsorption
Infrared spectroscopy
Surface reactions
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© 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/).
ISSN
0021-9606
1089-7690 (E-ISSN)
1089-7690 (E-ISSN)