---
_id: '64044'
abstract:
- lang: eng
text: Abstract Polymer-derived silicon oxycarbide ceramics (SiCO) have been considered
as potential anode materials for lithium- and sodium-ion batteries. To understand
their electrochemical storage behavior, detailed insights into structural sites
present in SiCO are required. In this work, the study of local structures in SiCO
ceramics containing different amounts of carbon is presented. 13C and 29Si solid-state
MAS?NMR spectroscopy combined with DFT calculations, atomistic modeling, and EPR
investigations, suggest significant changes in the local structures of SiCO ceramics
even by small changes in the material composition. The provided findings on SiCO
structures will contribute to the research field of polymer-derived ceramics,
especially to understand electrochemical storage processes of alkali metal/ions
such as Na/Na+ inside such networks in the future.
author:
- first_name: Edina
full_name: Šić, Edina
last_name: Šić
- first_name: Jochen
full_name: Rohrer, Jochen
last_name: Rohrer
- first_name: Emmanuel
full_name: Ricohermoso, Emmanuel
last_name: Ricohermoso
- first_name: Karsten
full_name: Albe, Karsten
last_name: Albe
- first_name: Emmanuel
full_name: Ionescu, Emmanuel
last_name: Ionescu
- first_name: Ralf
full_name: Riedel, Ralf
last_name: Riedel
- first_name: Hergen
full_name: Breitzke, Hergen
last_name: Breitzke
- first_name: Torsten
full_name: Gutmann, Torsten
id: '118165'
last_name: Gutmann
- first_name: Gerd
full_name: Buntkowsky, Gerd
last_name: Buntkowsky
citation:
ama: 'Šić E, Rohrer J, Ricohermoso E, et al. SiCO Ceramics as Storage Materials
for Alkali Metals/Ions: Insights on Structure Moieties from Solid-State NMR and
DFT Calculations. Chemsuschem. 2023;16:e202202241. doi:10.1002/cssc.202202241'
apa: 'Šić, E., Rohrer, J., Ricohermoso, E., Albe, K., Ionescu, E., Riedel, R., Breitzke,
H., Gutmann, T., & Buntkowsky, G. (2023). SiCO Ceramics as Storage Materials
for Alkali Metals/Ions: Insights on Structure Moieties from Solid-State NMR and
DFT Calculations. Chemsuschem, 16, e202202241. https://doi.org/10.1002/cssc.202202241'
bibtex: '@article{Šić_Rohrer_Ricohermoso_Albe_Ionescu_Riedel_Breitzke_Gutmann_Buntkowsky_2023,
title={SiCO Ceramics as Storage Materials for Alkali Metals/Ions: Insights on
Structure Moieties from Solid-State NMR and DFT Calculations}, volume={16}, DOI={10.1002/cssc.202202241}, journal={Chemsuschem},
publisher={John Wiley & Sons, Ltd}, author={Šić, Edina and Rohrer, Jochen
and Ricohermoso, Emmanuel and Albe, Karsten and Ionescu, Emmanuel and Riedel,
Ralf and Breitzke, Hergen and Gutmann, Torsten and Buntkowsky, Gerd}, year={2023},
pages={e202202241} }'
chicago: 'Šić, Edina, Jochen Rohrer, Emmanuel Ricohermoso, Karsten Albe, Emmanuel
Ionescu, Ralf Riedel, Hergen Breitzke, Torsten Gutmann, and Gerd Buntkowsky. “SiCO
Ceramics as Storage Materials for Alkali Metals/Ions: Insights on Structure Moieties
from Solid-State NMR and DFT Calculations.” Chemsuschem 16 (2023): e202202241.
https://doi.org/10.1002/cssc.202202241.'
ieee: 'E. Šić et al., “SiCO Ceramics as Storage Materials for Alkali Metals/Ions:
Insights on Structure Moieties from Solid-State NMR and DFT Calculations,” Chemsuschem,
vol. 16, p. e202202241, 2023, doi: 10.1002/cssc.202202241.'
mla: 'Šić, Edina, et al. “SiCO Ceramics as Storage Materials for Alkali Metals/Ions:
Insights on Structure Moieties from Solid-State NMR and DFT Calculations.” Chemsuschem,
vol. 16, John Wiley & Sons, Ltd, 2023, p. e202202241, doi:10.1002/cssc.202202241.'
short: E. Šić, J. Rohrer, E. Ricohermoso, K. Albe, E. Ionescu, R. Riedel, H. Breitzke,
T. Gutmann, G. Buntkowsky, Chemsuschem 16 (2023) e202202241.
date_created: 2026-02-07T16:11:46Z
date_updated: 2026-02-17T16:13:11Z
doi: 10.1002/cssc.202202241
extern: '1'
intvolume: ' 16'
keyword:
- NMR spectroscopy
- Ceramics
- defects
- density functional calculations
- EPR spectroscopy
language:
- iso: eng
page: e202202241
publication: Chemsuschem
publication_identifier:
issn:
- 1864-5631
publisher: John Wiley & Sons, Ltd
status: public
title: 'SiCO Ceramics as Storage Materials for Alkali Metals/Ions: Insights on Structure
Moieties from Solid-State NMR and DFT Calculations'
type: journal_article
user_id: '100715'
volume: 16
year: '2023'
...
---
_id: '63963'
abstract:
- lang: eng
text: A novel heterogeneous dirhodium catalyst has been synthesized. This stable
catalyst is constructed from dirhodium acetate dimer (Rh2(OAc)4) units, which
are covalently linked to amine- and carboxyl-bifunctionalized mesoporous silica
(SBA-15NH2COOH). It shows good efficiency in catalyzing the cyclopropanation
reaction of styrene and ethyl diazoacetate (EDA) forming cis- and trans-1-ethoxycarbonyl-2-phenylcyclopropane.
To characterize the structure of this catalyst and to confirm the successful immobilization,
heteronuclear solid-state NMR experiments have been performed. The high application
potential of dynamic nuclear polarization (DNP) NMR for the analysis of binding
sites in this novel catalyst is demonstrated. Signal-enhanced 13C CP MAS and 15N
CP MAS techniques have been employed to detect different carboxyl and amine binding
sites in natural abundance on a fast time scale. The interpretation of the experimental
chemical shift values for different binding sites has been corroborated by quantum
chemical calculations on dirhodium model complexes.
author:
- first_name: Torsten
full_name: Gutmann, Torsten
id: '118165'
last_name: Gutmann
- first_name: Jiquan
full_name: Liu, Jiquan
last_name: Liu
- first_name: Niels
full_name: Rothermel, Niels
last_name: Rothermel
- first_name: Yeping
full_name: Xu, Yeping
last_name: Xu
- first_name: Eva
full_name: Jaumann, Eva
last_name: Jaumann
- first_name: Mayke
full_name: Werner, Mayke
last_name: Werner
- first_name: Hergen
full_name: Breitzke, Hergen
last_name: Breitzke
- first_name: Snorri T.
full_name: Sigurdsson, Snorri T.
last_name: Sigurdsson
- first_name: Gerd
full_name: Buntkowsky, Gerd
last_name: Buntkowsky
citation:
ama: 'Gutmann T, Liu J, Rothermel N, et al. Natural Abundance 15N NMR by Dynamic
Nuclear Polarization: Fast Analysis of Binding Sites of a Novel Amine-Carboxyl-Linked
Immobilized Dirhodium Catalyst. Chemistry A European Journal. 2015;21(9):3798–3805.
doi:10.1002/chem.201405043'
apa: 'Gutmann, T., Liu, J., Rothermel, N., Xu, Y., Jaumann, E., Werner, M., Breitzke,
H., Sigurdsson, S. T., & Buntkowsky, G. (2015). Natural Abundance 15N NMR
by Dynamic Nuclear Polarization: Fast Analysis of Binding Sites of a Novel Amine-Carboxyl-Linked
Immobilized Dirhodium Catalyst. Chemistry A European Journal, 21(9),
3798–3805. https://doi.org/10.1002/chem.201405043'
bibtex: '@article{Gutmann_Liu_Rothermel_Xu_Jaumann_Werner_Breitzke_Sigurdsson_Buntkowsky_2015,
title={Natural Abundance 15N NMR by Dynamic Nuclear Polarization: Fast Analysis
of Binding Sites of a Novel Amine-Carboxyl-Linked Immobilized Dirhodium Catalyst},
volume={21}, DOI={10.1002/chem.201405043},
number={9}, journal={Chemistry A European Journal}, publisher={WILEY-VCH Verlag},
author={Gutmann, Torsten and Liu, Jiquan and Rothermel, Niels and Xu, Yeping and
Jaumann, Eva and Werner, Mayke and Breitzke, Hergen and Sigurdsson, Snorri T.
and Buntkowsky, Gerd}, year={2015}, pages={3798–3805} }'
chicago: 'Gutmann, Torsten, Jiquan Liu, Niels Rothermel, Yeping Xu, Eva Jaumann,
Mayke Werner, Hergen Breitzke, Snorri T. Sigurdsson, and Gerd Buntkowsky. “Natural
Abundance 15N NMR by Dynamic Nuclear Polarization: Fast Analysis of Binding Sites
of a Novel Amine-Carboxyl-Linked Immobilized Dirhodium Catalyst.” Chemistry
A European Journal 21, no. 9 (2015): 3798–3805. https://doi.org/10.1002/chem.201405043.'
ieee: 'T. Gutmann et al., “Natural Abundance 15N NMR by Dynamic Nuclear Polarization:
Fast Analysis of Binding Sites of a Novel Amine-Carboxyl-Linked Immobilized Dirhodium
Catalyst,” Chemistry A European Journal, vol. 21, no. 9, pp. 3798–3805,
2015, doi: 10.1002/chem.201405043.'
mla: 'Gutmann, Torsten, et al. “Natural Abundance 15N NMR by Dynamic Nuclear Polarization:
Fast Analysis of Binding Sites of a Novel Amine-Carboxyl-Linked Immobilized Dirhodium
Catalyst.” Chemistry A European Journal, vol. 21, no. 9, WILEY-VCH Verlag,
2015, pp. 3798–3805, doi:10.1002/chem.201405043.'
short: T. Gutmann, J. Liu, N. Rothermel, Y. Xu, E. Jaumann, M. Werner, H. Breitzke,
S.T. Sigurdsson, G. Buntkowsky, Chemistry A European Journal 21 (2015) 3798–3805.
date_created: 2026-02-07T15:38:07Z
date_updated: 2026-02-17T16:17:50Z
doi: 10.1002/chem.201405043
extern: '1'
intvolume: ' 21'
issue: '9'
keyword:
- heterogeneous catalysis
- immobilized catalyst
- dynamic nuclear polarization
- hyperpolarization
- NMR spectroscopy
language:
- iso: eng
page: 3798–3805
publication: Chemistry A European Journal
publisher: WILEY-VCH Verlag
status: public
title: 'Natural Abundance 15N NMR by Dynamic Nuclear Polarization: Fast Analysis of
Binding Sites of a Novel Amine-Carboxyl-Linked Immobilized Dirhodium Catalyst'
type: journal_article
user_id: '100715'
volume: 21
year: '2015'
...
---
_id: '64055'
abstract:
- lang: eng
text: A program for iterative fitting procedures to determine the NMR parameters
from 51V solid-state MAS NMR spectra was developed. It contains options to use
genetic algorithms and downhill-simplex optimizing procedures to extract the optimal
parameter sets, which describe our spectra. As computational kernel the SIMPSON
program is employed. Other kernels like SPINEVOLUTION are easily incorporable.
The algorithms are checked for their suitability for the present optimization
problem and optimal simulation conditions are determined, with the focus on minimal
processing time. The procedure leads to a very good agreement between experimental
and simulated spectra in a passable period of time. First results for spectra
of model compounds for the active site of vanadium haloperoxidases are presented.
author:
- first_name: Maria
full_name: Waechtler, Maria
last_name: Waechtler
- first_name: Annika
full_name: Schweitzer, Annika
last_name: Schweitzer
- first_name: Torsten
full_name: Gutmann, Torsten
id: '118165'
last_name: Gutmann
- first_name: Hergen
full_name: Breitzke, Hergen
last_name: Breitzke
- first_name: Gerd
full_name: Buntkowsky, Gerd
last_name: Buntkowsky
citation:
ama: Waechtler M, Schweitzer A, Gutmann T, Breitzke H, Buntkowsky G. Efficient analysis
of 51V solid-state MAS NMR spectra using genetic algorithms. Solid State Nuclear
Magnetic Resonance. 2009;35(1):37–48. doi:10.1016/j.ssnmr.2008.11.003
apa: Waechtler, M., Schweitzer, A., Gutmann, T., Breitzke, H., & Buntkowsky,
G. (2009). Efficient analysis of 51V solid-state MAS NMR spectra using genetic
algorithms. Solid State Nuclear Magnetic Resonance, 35(1), 37–48.
https://doi.org/10.1016/j.ssnmr.2008.11.003
bibtex: '@article{Waechtler_Schweitzer_Gutmann_Breitzke_Buntkowsky_2009, title={Efficient
analysis of 51V solid-state MAS NMR spectra using genetic algorithms}, volume={35},
DOI={10.1016/j.ssnmr.2008.11.003},
number={1}, journal={Solid State Nuclear Magnetic Resonance}, author={Waechtler,
Maria and Schweitzer, Annika and Gutmann, Torsten and Breitzke, Hergen and Buntkowsky,
Gerd}, year={2009}, pages={37–48} }'
chicago: 'Waechtler, Maria, Annika Schweitzer, Torsten Gutmann, Hergen Breitzke,
and Gerd Buntkowsky. “Efficient Analysis of 51V Solid-State MAS NMR Spectra Using
Genetic Algorithms.” Solid State Nuclear Magnetic Resonance 35, no. 1 (2009):
37–48. https://doi.org/10.1016/j.ssnmr.2008.11.003.'
ieee: 'M. Waechtler, A. Schweitzer, T. Gutmann, H. Breitzke, and G. Buntkowsky,
“Efficient analysis of 51V solid-state MAS NMR spectra using genetic algorithms,”
Solid State Nuclear Magnetic Resonance, vol. 35, no. 1, pp. 37–48, 2009,
doi: 10.1016/j.ssnmr.2008.11.003.'
mla: Waechtler, Maria, et al. “Efficient Analysis of 51V Solid-State MAS NMR Spectra
Using Genetic Algorithms.” Solid State Nuclear Magnetic Resonance, vol.
35, no. 1, 2009, pp. 37–48, doi:10.1016/j.ssnmr.2008.11.003.
short: M. Waechtler, A. Schweitzer, T. Gutmann, H. Breitzke, G. Buntkowsky, Solid
State Nuclear Magnetic Resonance 35 (2009) 37–48.
date_created: 2026-02-07T16:15:57Z
date_updated: 2026-02-17T16:12:50Z
doi: 10.1016/j.ssnmr.2008.11.003
extern: '1'
intvolume: ' 35'
issue: '1'
keyword:
- 51V MAS NMR spectroscopy
- Genetic algorithms
- Iterative fitting procedures
- Model complexes for vanadium haloperoxidases
language:
- iso: eng
page: 37–48
publication: Solid State Nuclear Magnetic Resonance
status: public
title: Efficient analysis of 51V solid-state MAS NMR spectra using genetic algorithms
type: journal_article
user_id: '100715'
volume: 35
year: '2009'
...