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Author |
Saniz, R.; Li, S.; Lamoen, D.; Bogaerts, A.; Partoens, B. |
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Title |
CO₂ adsorption on stoichiometric ceria (110) revisited |
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A1 Journal article |
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Year  |
2025 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
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Volume |
129 |
Issue |
28 |
Pages |
12814-12826 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Computational materials modelling for nanoscience and innovative technologies (COMMIT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
We present a study based on first-principles methods on the adsorption of carbon dioxide on stoichiometric ceria (110) surfaces. We consider all inequivalent potential adsorption sites and different molecule orientations. We find that there are in all five stable adsorption states. The CO2 molecule either chemisorbs on a surface oxygen or converges to one of four possible physisorption states, depending on the site approached and on the initial molecule orientation. In the chemisorption state, the molecule and surface oxygen form a carbonate species. The binding to the surface is monodentate and strongly involves the CO2 molecule nonbonding orbitals. Physisorption is of the Debye type, i.e., the interaction occurs due to the induction of a dipole moment on the molecule and the polarization of the on-site surface atoms. In one of the physisorption states, the dipole moment is linear, and physisorption is of moderate strength. In the other three physisorption states, the dipole moment is mainly caused by molecule bending, resulting in stronger physisorption. Our findings suggest that chemisorption should be observed more often than physisorption in this system. |
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Wos |
WOS:001522325600001 |
Publication Date |
2025-07-02 |
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ISSN |
1932-7447; 1932-7455 |
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Additional Links |
UA library record; WoS full record |
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Open Access |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:215548 |
Serial |
9415 |
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