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Water on ceria{111} : Comparison between 23 experimental vibrational studies in the literature and new modeling
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- Röckert, Andreas (author)
- Uppsala universitet,Institutionen för kemi - Ångström
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- Kullgren, Jolla, 1978- (author)
- Uppsala universitet,Institutionen för kemi - Ångström
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- Sethio, Daniel (author)
- Uppsala universitet,Institutionen för kemi - Ångström
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- (creator_code:org_t)
- AIP Publishing, 2023
- 2023
- English.
- In: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 159:4
- Journal article (peer-reviewed)
Abstract
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- 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.
Subject headings
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
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- ref (subject category)
- art (subject category)
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