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Hermansson, Kersti, Professor
Alternative names
Publications (10 of 215) Show all publications
Kebede, G., Mitev, P. D., Broqvist, P., Kullgren, J. & Hermansson, K. (2018). Hydrogen-Bond Relations for Surface OH Species [Review]. The Journal of Physical Chemistry C, 122(9), 4849-4858
Open this publication in new window or tab >>Hydrogen-Bond Relations for Surface OH Species
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2018 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 122, no 9, p. 4849-4858Article, book review (Refereed) Published
Abstract [en]

This paper concerns thin water films and their hydrogen-bond patterns on ionic surfaces. As far as we are aware, this is the first time H-bond correlations for surface water and hydroxide species are presented in the literature while hydrogen-bond relations in the solid state have been scrutinized for at least five decades. Our data set, which was derived using density functional theory, consists of 116 unique surface OH groups–intact water molecules as well as hydroxides–on MgO(001), CaO(001) and NaCl(001), covering the whole range from strong to weak to no H-bonds. The intact surface water molecules are found to always be redshifted with respect to the gas-phase water OH vibrational frequency, whereas the surface hydroxide groups are either redshifted (OsH) or blueshifted (OHf) compared to the gas-phase OH frequency. The surface H-bond relations are compared with the traditional relations for bulk crystals. We find that the “ν(OH) vs R(H···O)” correlation curve for surface water does not coincide with the solid state curve: it is redshifted by about 200 cm–1 or more. The intact water molecules and hydroxide groups on the ionic surfaces essentially follow the same H-bond correlation curve.

Place, publisher, year, edition, pages
Uppsala: , 2018
National Category
Physical Chemistry
Identifiers
urn:nbn:se:uu:diva-347220 (URN)10.1021/acs.jpcc.7b10981 (DOI)000427331300013 ()
Funder
Swedish Research Council
Available from: 2018-03-27 Created: 2018-03-27 Last updated: 2018-05-31Bibliographically approved
Krishna Ammothum Kandy, A., Kullgren, J., Hermansson, K. & Broqvist, P. (2017). Can water affect the shape of CeO2 nanopartiles?. In: : . Paper presented at Swedish e-Science Academy 2017.
Open this publication in new window or tab >>Can water affect the shape of CeO2 nanopartiles?
2017 (English)Conference paper, Poster (with or without abstract) (Other academic)
National Category
Materials Chemistry
Identifiers
urn:nbn:se:uu:diva-338350 (URN)
Conference
Swedish e-Science Academy 2017
Available from: 2018-01-08 Created: 2018-01-08 Last updated: 2018-01-08
Broqvist, P., Kullgren, J., Zhang, C., Du, D., Hermansson, K., Kebede, G., . . . Mitev, P. D. (2017). Chemistry of Complex Materials. In: : . Paper presented at Swedish e-Science Academy 2017.
Open this publication in new window or tab >>Chemistry of Complex Materials
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2017 (English)Conference paper, Poster (with or without abstract) (Other academic)
National Category
Materials Chemistry
Identifiers
urn:nbn:se:uu:diva-338355 (URN)
Conference
Swedish e-Science Academy 2017
Available from: 2018-01-08 Created: 2018-01-08 Last updated: 2018-01-08
Zukowski, S. R., Mitev, P. D., Hermansson, K. & Ben-Amotz, D. (2017). CO2 Hydration Shell Structure and Transformation [Letter to the editor]. Journal of Physical Chemistry Letters, 8(13), 2971-2975
Open this publication in new window or tab >>CO2 Hydration Shell Structure and Transformation
2017 (English)In: Journal of Physical Chemistry Letters, ISSN 1948-7185, E-ISSN 1948-7185, Vol. 8, no 13, p. 2971-2975Article in journal, Letter (Refereed) Published
Abstract [en]

The hydration-shell of CO2 is characterized using Raman multivariate curve resolution (Raman-MCR) spectroscopy combined with ab initio molecular dynamics (AIMD) vibrational density of states simulations, to validate our assignment of the experimentally observed high-frequency OH band to a weak hydrogen bond between water and CO2. Our results reveal that while the hydration-shell of CO2 is highly tetrahedral, it is also occasionally disrupted by the presence of entropically stabilized defects associated with the CO2-water hydrogen bond. Moreover, we find that the hydration-shell of CO2 undergoes a temperature-dependent structural transformation to a highly disordered (less tetrahedral) structure, reminiscent of the transformation that takes place at higher temperatures around much larger oily molecules. The biological significance of the CO2 hydration shell structural transformation is suggested by the fact that it takes place near physiological temperatures.

National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:uu:diva-327953 (URN)10.1021/acs.jpclett.7b00971 (DOI)
Funder
Swedish Research CouncileSSENCE - An eScience Collaboration
Available from: 2017-08-14 Created: 2017-08-14 Last updated: 2017-10-13Bibliographically approved
Mitev, P. D., Briels, W. & Hermansson, K. (2017). CO2 in water from experiment and calculations. In: : . Paper presented at Swedish e-Science Academy 2017.
Open this publication in new window or tab >>CO2 in water from experiment and calculations
2017 (English)Conference paper, Poster (with or without abstract) (Other academic)
National Category
Materials Chemistry
Identifiers
urn:nbn:se:uu:diva-338361 (URN)
Conference
Swedish e-Science Academy 2017
Available from: 2018-01-08 Created: 2018-01-08 Last updated: 2018-01-08
Kebede, G. G., Spångberg, D., Mitev, P. D., Broqvist, P. & Hermansson, K. (2017). Comparing van der Waals DFT methods for water on NaCl(001) and MgO(001). Journal of Chemical Physics, 146, Article ID 064703.
Open this publication in new window or tab >>Comparing van der Waals DFT methods for water on NaCl(001) and MgO(001)
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2017 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 146, article id 064703Article in journal (Other (popular science, discussion, etc.)) Published
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:uu:diva-315592 (URN)10.1063/1.4971790 (DOI)000394577400037 ()28201901 (PubMedID)
Funder
Swedish Research CouncilSwedish National Infrastructure for Computing (SNIC)
Available from: 2017-02-15 Created: 2017-02-15 Last updated: 2018-04-11Bibliographically approved
Dennis Larsson, E., Pazoki, M., Hermansson, K. & Kullgren, J. (2017). Computational Green Chemistry. In: : . Paper presented at Swedish e-Science Academy 2017.
Open this publication in new window or tab >>Computational Green Chemistry
2017 (English)Conference paper, Poster (with or without abstract) (Other academic)
National Category
Materials Chemistry Physical Chemistry
Identifiers
urn:nbn:se:uu:diva-338360 (URN)
Conference
Swedish e-Science Academy 2017
Available from: 2018-01-08 Created: 2018-01-08 Last updated: 2018-01-08
Kullgren, J., Wolf, M. J., Mitev, P. D., Hermansson, K. & Briels, W. J. (2017). Defect cluster at the CeO2(111) surface: A combined DFT and Monte-Carlo study. In: : . Paper presented at Annual meeting of the Swedish Chemical Society Theoretical Chemistry Section, Göteborg 16-18 August.
Open this publication in new window or tab >>Defect cluster at the CeO2(111) surface: A combined DFT and Monte-Carlo study
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2017 (English)Conference paper, Oral presentation with published abstract (Other academic)
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:uu:diva-338316 (URN)
Conference
Annual meeting of the Swedish Chemical Society Theoretical Chemistry Section, Göteborg 16-18 August
Available from: 2018-01-08 Created: 2018-01-08 Last updated: 2018-01-12Bibliographically approved
Dennis Larsson, E., Kullgren, J. & Hermansson, K. (2017). DFT studies of CO2 hydrogenation on Ru/TiO2(101). In: : . Paper presented at Multiscale Modelling of Materials and Molecules.
Open this publication in new window or tab >>DFT studies of CO2 hydrogenation on Ru/TiO2(101)
2017 (English)Conference paper, Poster (with or without abstract) (Other academic)
National Category
Materials Chemistry
Identifiers
urn:nbn:se:uu:diva-338368 (URN)
Conference
Multiscale Modelling of Materials and Molecules
Available from: 2018-01-08 Created: 2018-01-08 Last updated: 2018-01-08
Kullgren, J., Wolf, M. J., Mitev, P. D., Hermansson, K. & Briels, W. J. (2017). DFT-based Monte Carlo Simulations of Impurity Clustering at CeO2(111). The Journal of Physical Chemistry C, 121(28), 15127-15134
Open this publication in new window or tab >>DFT-based Monte Carlo Simulations of Impurity Clustering at CeO2(111)
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2017 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 121, no 28, p. 15127-15134Article in journal (Refereed) Published
Abstract [en]

The interplay between energetics and entropy in determining defect distributions at ceria(111) is studied using a combination of DFT+U and lattice Monte Carlo simulations. Our main example is fluorine impurities, although we also present preliminary results for surface hydroxyl groups. A simple classical force-field model was constructed from a training set of DFT+U data for all symmetrically inequivalent (F-)(n)(Ce3+)(n) nearest-neighbor clusters with n = 2 or 3. Our fitted model reproduces the DFT energies well. We find that for an impurity concentration of 15% at 600 K, straight and hooked linear fluorine clusters are surprisingly abundant, with similarities to experimental STM images from the literature. We also find that with increasing temperature the fluorine cluster sizes show a transition from being governed by an attractive potential to being governed by a repulsive potential as a consequence of the increasing importance of the entropy of the Ce3+ ions. The distributions of surface hydroxyl groups are noticeably different.

Place, publisher, year, edition, pages
AMER CHEMICAL SOC, 2017
National Category
Physical Chemistry
Identifiers
urn:nbn:se:uu:diva-332849 (URN)10.1021/acs.jpcc.7b00299 (DOI)000406355700016 ()
Funder
Swedish Research Council
Available from: 2017-11-08 Created: 2017-11-08 Last updated: 2017-11-08Bibliographically approved
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