Water on ceria{111}: Comparison between 23 experimental vibrational studies in the literature and new modeling
| العنوان: | Water on ceria{111}: Comparison between 23 experimental vibrational studies in the literature and new modeling |
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| المؤلفون: | Röckert, Andreas, Kullgren, Jolla, 1978, Sethio, Daniel, Agosta, Lorenzo, Hermansson, Kersti, Professor |
| المصدر: | Journal of Chemical Physics. 159(4) |
| الوصف: | Theoretical and experimental vibrational signatures of H2O and OH- (dissociated water) adsorbed on stoichiometric ceria{111} surfaces are compared. The experimental ones were collected from low-coverage experiments in the literature, and the theoretical anharmonic frequencies were generated using density functional theory calculations employing the optPBE-vdW functional for coverages from 0.5 to a few monolayers. It is found that (i) the experiments and our calculations overall agree well, lending credibility to both; (ii) the calculations manage to resolve the large class of H-bonded motifs into frequency classes that can guide experimental assignments; (iii) it is possible to find a geometrical H-bond definition that also captures the OH vibrational frequency downshifts well: R(H center dot center dot center dot O) <= 2.5 angstrom and the O-H center dot center dot center dot O angle theta >= 100 degrees; and (iv) the frequency vs electric field relations for water and hydroxides (i.e., dissociated water) follow different and well-separated curves. |
| وصف الملف: | electronic |
| URL الوصول: | https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-509992 https://uu.diva-portal.org/smash/get/diva2:1792014/FULLTEXT01.pdf |
| قاعدة البيانات: | SwePub |
Find this article in full text from Scitation. | تدمد: | 00219606 10897690 |
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| DOI: | 10.1063/5.0147518 |