---
_id: '33676'
author:
- first_name: Bertram
  full_name: Schulze Lammers, Bertram
  last_name: Schulze Lammers
- first_name: Nieves
  full_name: López-Salas, Nieves
  last_name: López-Salas
- first_name: Julya
  full_name: Stein Siena, Julya
  last_name: Stein Siena
- first_name: Hossein
  full_name: Mirhosseini, Hossein
  id: '71051'
  last_name: Mirhosseini
  orcid: 0000-0001-6179-1545
- first_name: Damla
  full_name: Yesilpinar, Damla
  last_name: Yesilpinar
- first_name: Julian Joachim
  full_name: Heske, Julian Joachim
  id: '53238'
  last_name: Heske
- first_name: Thomas
  full_name: Kühne, Thomas
  id: '49079'
  last_name: Kühne
- first_name: Harald
  full_name: Fuchs, Harald
  last_name: Fuchs
- first_name: Markus
  full_name: Antonietti, Markus
  last_name: Antonietti
- first_name: Harry
  full_name: Mönig, Harry
  last_name: Mönig
citation:
  ama: Schulze Lammers B, López-Salas N, Stein Siena J, et al. Real-Space Identification
    of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular
    Networks. <i>ACS Nano</i>. 2022;16(9):14284-14296. doi:<a href="https://doi.org/10.1021/acsnano.2c04439">10.1021/acsnano.2c04439</a>
  apa: Schulze Lammers, B., López-Salas, N., Stein Siena, J., Mirhosseini, H., Yesilpinar,
    D., Heske, J. J., Kühne, T., Fuchs, H., Antonietti, M., &#38; Mönig, H. (2022).
    Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated
    Supramolecular Networks. <i>ACS Nano</i>, <i>16</i>(9), 14284–14296. <a href="https://doi.org/10.1021/acsnano.2c04439">https://doi.org/10.1021/acsnano.2c04439</a>
  bibtex: '@article{Schulze Lammers_López-Salas_Stein Siena_Mirhosseini_Yesilpinar_Heske_Kühne_Fuchs_Antonietti_Mönig_2022,
    title={Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within
    Metal-Coordinated Supramolecular Networks}, volume={16}, DOI={<a href="https://doi.org/10.1021/acsnano.2c04439">10.1021/acsnano.2c04439</a>},
    number={9}, journal={ACS Nano}, publisher={American Chemical Society (ACS)}, author={Schulze
    Lammers, Bertram and López-Salas, Nieves and Stein Siena, Julya and Mirhosseini,
    Hossein and Yesilpinar, Damla and Heske, Julian Joachim and Kühne, Thomas and
    Fuchs, Harald and Antonietti, Markus and Mönig, Harry}, year={2022}, pages={14284–14296}
    }'
  chicago: 'Schulze Lammers, Bertram, Nieves López-Salas, Julya Stein Siena, Hossein
    Mirhosseini, Damla Yesilpinar, Julian Joachim Heske, Thomas Kühne, Harald Fuchs,
    Markus Antonietti, and Harry Mönig. “Real-Space Identification of Non-Noble Single
    Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks.” <i>ACS
    Nano</i> 16, no. 9 (2022): 14284–96. <a href="https://doi.org/10.1021/acsnano.2c04439">https://doi.org/10.1021/acsnano.2c04439</a>.'
  ieee: 'B. Schulze Lammers <i>et al.</i>, “Real-Space Identification of Non-Noble
    Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks,”
    <i>ACS Nano</i>, vol. 16, no. 9, pp. 14284–14296, 2022, doi: <a href="https://doi.org/10.1021/acsnano.2c04439">10.1021/acsnano.2c04439</a>.'
  mla: Schulze Lammers, Bertram, et al. “Real-Space Identification of Non-Noble Single
    Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks.” <i>ACS
    Nano</i>, vol. 16, no. 9, American Chemical Society (ACS), 2022, pp. 14284–96,
    doi:<a href="https://doi.org/10.1021/acsnano.2c04439">10.1021/acsnano.2c04439</a>.
  short: B. Schulze Lammers, N. López-Salas, J. Stein Siena, H. Mirhosseini, D. Yesilpinar,
    J.J. Heske, T. Kühne, H. Fuchs, M. Antonietti, H. Mönig, ACS Nano 16 (2022) 14284–14296.
date_created: 2022-10-11T08:09:28Z
date_updated: 2022-10-11T08:09:52Z
department:
- _id: '613'
doi: 10.1021/acsnano.2c04439
intvolume: '        16'
issue: '9'
keyword:
- General Physics and Astronomy
- General Engineering
- General Materials Science
language:
- iso: eng
page: 14284-14296
publication: ACS Nano
publication_identifier:
  issn:
  - 1936-0851
  - 1936-086X
publication_status: published
publisher: American Chemical Society (ACS)
status: public
title: Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within
  Metal-Coordinated Supramolecular Networks
type: journal_article
user_id: '71051'
volume: 16
year: '2022'
...
---
_id: '33683'
article_number: '107191'
author:
- first_name: Enrico
  full_name: Lepre, Enrico
  last_name: Lepre
- first_name: Julian Joachim
  full_name: Heske, Julian Joachim
  id: '53238'
  last_name: Heske
- first_name: Michal
  full_name: Nowakowski, Michal
  last_name: Nowakowski
- first_name: Ernesto
  full_name: Scoppola, Ernesto
  last_name: Scoppola
- first_name: Ivo
  full_name: Zizak, Ivo
  last_name: Zizak
- first_name: Tobias
  full_name: Heil, Tobias
  last_name: Heil
- first_name: Thomas
  full_name: Kühne, Thomas
  id: '49079'
  last_name: Kühne
- first_name: Markus
  full_name: Antonietti, Markus
  last_name: Antonietti
- first_name: Nieves
  full_name: López-Salas, Nieves
  last_name: López-Salas
- first_name: Josep
  full_name: Albero, Josep
  last_name: Albero
citation:
  ama: Lepre E, Heske JJ, Nowakowski M, et al. Ni-based electrocatalysts for unconventional
    CO2 reduction reaction to formic acid. <i>Nano Energy</i>. 2022;97. doi:<a href="https://doi.org/10.1016/j.nanoen.2022.107191">10.1016/j.nanoen.2022.107191</a>
  apa: Lepre, E., Heske, J. J., Nowakowski, M., Scoppola, E., Zizak, I., Heil, T.,
    Kühne, T., Antonietti, M., López-Salas, N., &#38; Albero, J. (2022). Ni-based
    electrocatalysts for unconventional CO2 reduction reaction to formic acid. <i>Nano
    Energy</i>, <i>97</i>, Article 107191. <a href="https://doi.org/10.1016/j.nanoen.2022.107191">https://doi.org/10.1016/j.nanoen.2022.107191</a>
  bibtex: '@article{Lepre_Heske_Nowakowski_Scoppola_Zizak_Heil_Kühne_Antonietti_López-Salas_Albero_2022,
    title={Ni-based electrocatalysts for unconventional CO2 reduction reaction to
    formic acid}, volume={97}, DOI={<a href="https://doi.org/10.1016/j.nanoen.2022.107191">10.1016/j.nanoen.2022.107191</a>},
    number={107191}, journal={Nano Energy}, publisher={Elsevier BV}, author={Lepre,
    Enrico and Heske, Julian Joachim and Nowakowski, Michal and Scoppola, Ernesto
    and Zizak, Ivo and Heil, Tobias and Kühne, Thomas and Antonietti, Markus and López-Salas,
    Nieves and Albero, Josep}, year={2022} }'
  chicago: Lepre, Enrico, Julian Joachim Heske, Michal Nowakowski, Ernesto Scoppola,
    Ivo Zizak, Tobias Heil, Thomas Kühne, Markus Antonietti, Nieves López-Salas, and
    Josep Albero. “Ni-Based Electrocatalysts for Unconventional CO2 Reduction Reaction
    to Formic Acid.” <i>Nano Energy</i> 97 (2022). <a href="https://doi.org/10.1016/j.nanoen.2022.107191">https://doi.org/10.1016/j.nanoen.2022.107191</a>.
  ieee: 'E. Lepre <i>et al.</i>, “Ni-based electrocatalysts for unconventional CO2
    reduction reaction to formic acid,” <i>Nano Energy</i>, vol. 97, Art. no. 107191,
    2022, doi: <a href="https://doi.org/10.1016/j.nanoen.2022.107191">10.1016/j.nanoen.2022.107191</a>.'
  mla: Lepre, Enrico, et al. “Ni-Based Electrocatalysts for Unconventional CO2 Reduction
    Reaction to Formic Acid.” <i>Nano Energy</i>, vol. 97, 107191, Elsevier BV, 2022,
    doi:<a href="https://doi.org/10.1016/j.nanoen.2022.107191">10.1016/j.nanoen.2022.107191</a>.
  short: E. Lepre, J.J. Heske, M. Nowakowski, E. Scoppola, I. Zizak, T. Heil, T. Kühne,
    M. Antonietti, N. López-Salas, J. Albero, Nano Energy 97 (2022).
date_created: 2022-10-11T08:16:30Z
date_updated: 2022-10-11T08:16:47Z
department:
- _id: '613'
doi: 10.1016/j.nanoen.2022.107191
intvolume: '        97'
keyword:
- Electrical and Electronic Engineering
- General Materials Science
- Renewable Energy
- Sustainability and the Environment
language:
- iso: eng
publication: Nano Energy
publication_identifier:
  issn:
  - 2211-2855
publication_status: published
publisher: Elsevier BV
status: public
title: Ni-based electrocatalysts for unconventional CO2 reduction reaction to formic
  acid
type: journal_article
user_id: '71051'
volume: 97
year: '2022'
...
---
_id: '33687'
article_number: '2206405'
author:
- first_name: Mateusz
  full_name: Odziomek, Mateusz
  last_name: Odziomek
- first_name: Paolo
  full_name: Giusto, Paolo
  last_name: Giusto
- first_name: Janina
  full_name: Kossmann, Janina
  last_name: Kossmann
- first_name: Nadezda V.
  full_name: Tarakina, Nadezda V.
  last_name: Tarakina
- first_name: Julian Joachim
  full_name: Heske, Julian Joachim
  id: '53238'
  last_name: Heske
- first_name: Salvador M.
  full_name: Rivadeneira, Salvador M.
  last_name: Rivadeneira
- first_name: Waldemar
  full_name: Keil, Waldemar
  last_name: Keil
- first_name: Claudia
  full_name: Schmidt, Claudia
  id: '466'
  last_name: Schmidt
  orcid: 0000-0003-3179-9997
- first_name: Stefano
  full_name: Mazzanti, Stefano
  last_name: Mazzanti
- first_name: Oleksandr
  full_name: Savateev, Oleksandr
  last_name: Savateev
- first_name: Lorena
  full_name: Perdigón‐Toro, Lorena
  last_name: Perdigón‐Toro
- first_name: Dieter
  full_name: Neher, Dieter
  last_name: Neher
- first_name: Thomas
  full_name: Kühne, Thomas
  id: '49079'
  last_name: Kühne
- first_name: Markus
  full_name: Antonietti, Markus
  last_name: Antonietti
- first_name: Nieves
  full_name: López‐Salas, Nieves
  last_name: López‐Salas
citation:
  ama: 'Odziomek M, Giusto P, Kossmann J, et al. “Red Carbon”: A Rediscovered Covalent
    Crystalline Semiconductor. <i>Advanced Materials</i>. 2022;34(40). doi:<a href="https://doi.org/10.1002/adma.202206405">10.1002/adma.202206405</a>'
  apa: 'Odziomek, M., Giusto, P., Kossmann, J., Tarakina, N. V., Heske, J. J., Rivadeneira,
    S. M., Keil, W., Schmidt, C., Mazzanti, S., Savateev, O., Perdigón‐Toro, L., Neher,
    D., Kühne, T., Antonietti, M., &#38; López‐Salas, N. (2022). “Red Carbon”: A Rediscovered
    Covalent Crystalline Semiconductor. <i>Advanced Materials</i>, <i>34</i>(40),
    Article 2206405. <a href="https://doi.org/10.1002/adma.202206405">https://doi.org/10.1002/adma.202206405</a>'
  bibtex: '@article{Odziomek_Giusto_Kossmann_Tarakina_Heske_Rivadeneira_Keil_Schmidt_Mazzanti_Savateev_et
    al._2022, title={“Red Carbon”: A Rediscovered Covalent Crystalline Semiconductor},
    volume={34}, DOI={<a href="https://doi.org/10.1002/adma.202206405">10.1002/adma.202206405</a>},
    number={402206405}, journal={Advanced Materials}, publisher={Wiley}, author={Odziomek,
    Mateusz and Giusto, Paolo and Kossmann, Janina and Tarakina, Nadezda V. and Heske,
    Julian Joachim and Rivadeneira, Salvador M. and Keil, Waldemar and Schmidt, Claudia
    and Mazzanti, Stefano and Savateev, Oleksandr and et al.}, year={2022} }'
  chicago: 'Odziomek, Mateusz, Paolo Giusto, Janina Kossmann, Nadezda V. Tarakina,
    Julian Joachim Heske, Salvador M. Rivadeneira, Waldemar Keil, et al. “‘Red Carbon’:
    A Rediscovered Covalent Crystalline Semiconductor.” <i>Advanced Materials</i>
    34, no. 40 (2022). <a href="https://doi.org/10.1002/adma.202206405">https://doi.org/10.1002/adma.202206405</a>.'
  ieee: 'M. Odziomek <i>et al.</i>, “‘Red Carbon’: A Rediscovered Covalent Crystalline
    Semiconductor,” <i>Advanced Materials</i>, vol. 34, no. 40, Art. no. 2206405,
    2022, doi: <a href="https://doi.org/10.1002/adma.202206405">10.1002/adma.202206405</a>.'
  mla: 'Odziomek, Mateusz, et al. “‘Red Carbon’: A Rediscovered Covalent Crystalline
    Semiconductor.” <i>Advanced Materials</i>, vol. 34, no. 40, 2206405, Wiley, 2022,
    doi:<a href="https://doi.org/10.1002/adma.202206405">10.1002/adma.202206405</a>.'
  short: M. Odziomek, P. Giusto, J. Kossmann, N.V. Tarakina, J.J. Heske, S.M. Rivadeneira,
    W. Keil, C. Schmidt, S. Mazzanti, O. Savateev, L. Perdigón‐Toro, D. Neher, T.
    Kühne, M. Antonietti, N. López‐Salas, Advanced Materials 34 (2022).
date_created: 2022-10-11T08:19:29Z
date_updated: 2025-10-15T15:08:17Z
department:
- _id: '613'
- _id: '315'
doi: 10.1002/adma.202206405
intvolume: '        34'
issue: '40'
keyword:
- Mechanical Engineering
- Mechanics of Materials
- General Materials Science
language:
- iso: eng
publication: Advanced Materials
publication_identifier:
  issn:
  - 0935-9648
  - 1521-4095
publication_status: published
publisher: Wiley
quality_controlled: '1'
status: public
title: '“Red Carbon”: A Rediscovered Covalent Crystalline Semiconductor'
type: journal_article
user_id: '466'
volume: 34
year: '2022'
...
---
_id: '21207'
abstract:
- lang: eng
  text: Simple thermal treatment of guanine at temperatures ranging from 600 to 700
    °C leads to C1N1 condensates with unprecedented CO2/N2 selectivity when compared
    to other carbonaceous solid sorbents. Increasing the surface area of the CN condensates
    in the presence of ZnCl2 salt melts enhances the amount of CO2 adsorbed while
    preserving the high selectivity values and C1N1 structure. Results indicate that
    these new materials show a sorption mechanism a step closer to that of natural
    CO2 caption proteins and based on metal free structural cryptopores.
author:
- first_name: Janina
  full_name: Kossmann, Janina
  last_name: Kossmann
- first_name: Diana
  full_name: Piankova, Diana
  last_name: Piankova
- first_name: Nadezda
  full_name: V. Tarakina, Nadezda
  last_name: V. Tarakina
- first_name: Julian Joachim
  full_name: Heske, Julian Joachim
  id: '53238'
  last_name: Heske
- first_name: Thomas
  full_name: Kühne, Thomas
  id: '49079'
  last_name: Kühne
- first_name: Johannes
  full_name: Schmidt, Johannes
  last_name: Schmidt
- first_name: Markus
  full_name: Antonietti, Markus
  last_name: Antonietti
- first_name: Nieves
  full_name: López-Salas, Nieves
  last_name: López-Salas
citation:
  ama: Kossmann J, Piankova D, V. Tarakina N, et al. Guanine condensates as covalent
    materials and the concept of cryptopores. <i>Carbon</i>. 2021;172:497-505. doi:<a
    href="https://doi.org/10.1016/j.carbon.2020.10.047">https://doi.org/10.1016/j.carbon.2020.10.047</a>
  apa: Kossmann, J., Piankova, D., V. Tarakina, N., Heske, J. J., Kühne, T., Schmidt,
    J., … López-Salas, N. (2021). Guanine condensates as covalent materials and the
    concept of cryptopores. <i>Carbon</i>, <i>172</i>, 497–505. <a href="https://doi.org/10.1016/j.carbon.2020.10.047">https://doi.org/10.1016/j.carbon.2020.10.047</a>
  bibtex: '@article{Kossmann_Piankova_V. Tarakina_Heske_Kühne_Schmidt_Antonietti_López-Salas_2021,
    title={Guanine condensates as covalent materials and the concept of cryptopores},
    volume={172}, DOI={<a href="https://doi.org/10.1016/j.carbon.2020.10.047">https://doi.org/10.1016/j.carbon.2020.10.047</a>},
    journal={Carbon}, author={Kossmann, Janina and Piankova, Diana and V. Tarakina,
    Nadezda and Heske, Julian Joachim and Kühne, Thomas and Schmidt, Johannes and
    Antonietti, Markus and López-Salas, Nieves}, year={2021}, pages={497–505} }'
  chicago: 'Kossmann, Janina, Diana Piankova, Nadezda V. Tarakina, Julian Joachim
    Heske, Thomas Kühne, Johannes Schmidt, Markus Antonietti, and Nieves López-Salas.
    “Guanine Condensates as Covalent Materials and the Concept of Cryptopores.” <i>Carbon</i>
    172 (2021): 497–505. <a href="https://doi.org/10.1016/j.carbon.2020.10.047">https://doi.org/10.1016/j.carbon.2020.10.047</a>.'
  ieee: J. Kossmann <i>et al.</i>, “Guanine condensates as covalent materials and
    the concept of cryptopores,” <i>Carbon</i>, vol. 172, pp. 497–505, 2021.
  mla: Kossmann, Janina, et al. “Guanine Condensates as Covalent Materials and the
    Concept of Cryptopores.” <i>Carbon</i>, vol. 172, 2021, pp. 497–505, doi:<a href="https://doi.org/10.1016/j.carbon.2020.10.047">https://doi.org/10.1016/j.carbon.2020.10.047</a>.
  short: J. Kossmann, D. Piankova, N. V. Tarakina, J.J. Heske, T. Kühne, J. Schmidt,
    M. Antonietti, N. López-Salas, Carbon 172 (2021) 497–505.
date_created: 2021-02-11T15:00:58Z
date_updated: 2022-01-06T06:54:49Z
department:
- _id: '613'
doi: https://doi.org/10.1016/j.carbon.2020.10.047
intvolume: '       172'
keyword:
- CN
- Cryptopores
- Carbon dioxide capture
language:
- iso: eng
page: 497-505
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Carbon
publication_identifier:
  issn:
  - 0008-6223
status: public
title: Guanine condensates as covalent materials and the concept of cryptopores
type: journal_article
user_id: '71692'
volume: 172
year: '2021'
...
---
_id: '33643'
abstract:
- lang: eng
  text: <jats:p>The origin of strong interactions between water molecules and porous
    C<jats:sub>2</jats:sub>N surfaces is investigated by using a combination of model
    materials, volumetric physisorption measurements, solid-state NMR spectroscopy,
    and DFT calculations.</jats:p>
author:
- first_name: Julian Joachim
  full_name: Heske, Julian Joachim
  id: '53238'
  last_name: Heske
- first_name: Ralf
  full_name: Walczak, Ralf
  last_name: Walczak
- first_name: Jan D.
  full_name: Epping, Jan D.
  last_name: Epping
- first_name: Sol
  full_name: Youk, Sol
  last_name: Youk
- first_name: Sudhir K.
  full_name: Sahoo, Sudhir K.
  last_name: Sahoo
- first_name: Markus
  full_name: Antonietti, Markus
  last_name: Antonietti
- first_name: Thomas
  full_name: Kühne, Thomas
  id: '49079'
  last_name: Kühne
- first_name: Martin
  full_name: Oschatz, Martin
  last_name: Oschatz
citation:
  ama: Heske JJ, Walczak R, Epping JD, et al. When water becomes an integral part
    of carbon – combining theory and experiment to understand the zeolite-like water
    adsorption properties of porous C<sub>2</sub>N materials. <i>Journal of Materials
    Chemistry A</i>. 2021;9(39):22563-22572. doi:<a href="https://doi.org/10.1039/d1ta05122a">10.1039/d1ta05122a</a>
  apa: Heske, J. J., Walczak, R., Epping, J. D., Youk, S., Sahoo, S. K., Antonietti,
    M., Kühne, T., &#38; Oschatz, M. (2021). When water becomes an integral part of
    carbon – combining theory and experiment to understand the zeolite-like water
    adsorption properties of porous C<sub>2</sub>N materials. <i>Journal of Materials
    Chemistry A</i>, <i>9</i>(39), 22563–22572. <a href="https://doi.org/10.1039/d1ta05122a">https://doi.org/10.1039/d1ta05122a</a>
  bibtex: '@article{Heske_Walczak_Epping_Youk_Sahoo_Antonietti_Kühne_Oschatz_2021,
    title={When water becomes an integral part of carbon – combining theory and experiment
    to understand the zeolite-like water adsorption properties of porous C<sub>2</sub>N
    materials}, volume={9}, DOI={<a href="https://doi.org/10.1039/d1ta05122a">10.1039/d1ta05122a</a>},
    number={39}, journal={Journal of Materials Chemistry A}, publisher={Royal Society
    of Chemistry (RSC)}, author={Heske, Julian Joachim and Walczak, Ralf and Epping,
    Jan D. and Youk, Sol and Sahoo, Sudhir K. and Antonietti, Markus and Kühne, Thomas
    and Oschatz, Martin}, year={2021}, pages={22563–22572} }'
  chicago: 'Heske, Julian Joachim, Ralf Walczak, Jan D. Epping, Sol Youk, Sudhir K.
    Sahoo, Markus Antonietti, Thomas Kühne, and Martin Oschatz. “When Water Becomes
    an Integral Part of Carbon – Combining Theory and Experiment to Understand the
    Zeolite-like Water Adsorption Properties of Porous C<sub>2</sub>N Materials.”
    <i>Journal of Materials Chemistry A</i> 9, no. 39 (2021): 22563–72. <a href="https://doi.org/10.1039/d1ta05122a">https://doi.org/10.1039/d1ta05122a</a>.'
  ieee: 'J. J. Heske <i>et al.</i>, “When water becomes an integral part of carbon
    – combining theory and experiment to understand the zeolite-like water adsorption
    properties of porous C<sub>2</sub>N materials,” <i>Journal of Materials Chemistry
    A</i>, vol. 9, no. 39, pp. 22563–22572, 2021, doi: <a href="https://doi.org/10.1039/d1ta05122a">10.1039/d1ta05122a</a>.'
  mla: Heske, Julian Joachim, et al. “When Water Becomes an Integral Part of Carbon
    – Combining Theory and Experiment to Understand the Zeolite-like Water Adsorption
    Properties of Porous C<sub>2</sub>N Materials.” <i>Journal of Materials Chemistry
    A</i>, vol. 9, no. 39, Royal Society of Chemistry (RSC), 2021, pp. 22563–72, doi:<a
    href="https://doi.org/10.1039/d1ta05122a">10.1039/d1ta05122a</a>.
  short: J.J. Heske, R. Walczak, J.D. Epping, S. Youk, S.K. Sahoo, M. Antonietti,
    T. Kühne, M. Oschatz, Journal of Materials Chemistry A 9 (2021) 22563–22572.
date_created: 2022-10-10T08:08:53Z
date_updated: 2022-10-10T08:09:44Z
department:
- _id: '613'
doi: 10.1039/d1ta05122a
intvolume: '         9'
issue: '39'
keyword:
- General Materials Science
- Renewable Energy
- Sustainability and the Environment
- General Chemistry
language:
- iso: eng
page: 22563-22572
publication: Journal of Materials Chemistry A
publication_identifier:
  issn:
  - 2050-7488
  - 2050-7496
publication_status: published
publisher: Royal Society of Chemistry (RSC)
status: public
title: When water becomes an integral part of carbon – combining theory and experiment
  to understand the zeolite-like water adsorption properties of porous C<sub>2</sub>N
  materials
type: journal_article
user_id: '71051'
volume: 9
year: '2021'
...
---
_id: '33651'
author:
- first_name: Sudhir K.
  full_name: Sahoo, Sudhir K.
  last_name: Sahoo
- first_name: Ivo F.
  full_name: Teixeira, Ivo F.
  last_name: Teixeira
- first_name: Aakash
  full_name: Naik, Aakash
  last_name: Naik
- first_name: Julian Joachim
  full_name: Heske, Julian Joachim
  id: '53238'
  last_name: Heske
- first_name: Daniel
  full_name: Cruz, Daniel
  last_name: Cruz
- first_name: Markus
  full_name: Antonietti, Markus
  last_name: Antonietti
- first_name: Aleksandr
  full_name: Savateev, Aleksandr
  last_name: Savateev
- first_name: Thomas
  full_name: Kühne, Thomas
  id: '49079'
  last_name: Kühne
citation:
  ama: Sahoo SK, Teixeira IF, Naik A, et al. Photocatalytic Water Splitting Reaction
    Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials.
    <i>The Journal of Physical Chemistry C</i>. 2021;125(25):13749-13758. doi:<a href="https://doi.org/10.1021/acs.jpcc.1c03947">10.1021/acs.jpcc.1c03947</a>
  apa: Sahoo, S. K., Teixeira, I. F., Naik, A., Heske, J. J., Cruz, D., Antonietti,
    M., Savateev, A., &#38; Kühne, T. (2021). Photocatalytic Water Splitting Reaction
    Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials.
    <i>The Journal of Physical Chemistry C</i>, <i>125</i>(25), 13749–13758. <a href="https://doi.org/10.1021/acs.jpcc.1c03947">https://doi.org/10.1021/acs.jpcc.1c03947</a>
  bibtex: '@article{Sahoo_Teixeira_Naik_Heske_Cruz_Antonietti_Savateev_Kühne_2021,
    title={Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts
    of Potassium Poly(heptazine imide) 2D Materials}, volume={125}, DOI={<a href="https://doi.org/10.1021/acs.jpcc.1c03947">10.1021/acs.jpcc.1c03947</a>},
    number={25}, journal={The Journal of Physical Chemistry C}, publisher={American
    Chemical Society (ACS)}, author={Sahoo, Sudhir K. and Teixeira, Ivo F. and Naik,
    Aakash and Heske, Julian Joachim and Cruz, Daniel and Antonietti, Markus and Savateev,
    Aleksandr and Kühne, Thomas}, year={2021}, pages={13749–13758} }'
  chicago: 'Sahoo, Sudhir K., Ivo F. Teixeira, Aakash Naik, Julian Joachim Heske,
    Daniel Cruz, Markus Antonietti, Aleksandr Savateev, and Thomas Kühne. “Photocatalytic
    Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(Heptazine
    Imide) 2D Materials.” <i>The Journal of Physical Chemistry C</i> 125, no. 25 (2021):
    13749–58. <a href="https://doi.org/10.1021/acs.jpcc.1c03947">https://doi.org/10.1021/acs.jpcc.1c03947</a>.'
  ieee: 'S. K. Sahoo <i>et al.</i>, “Photocatalytic Water Splitting Reaction Catalyzed
    by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials,” <i>The
    Journal of Physical Chemistry C</i>, vol. 125, no. 25, pp. 13749–13758, 2021,
    doi: <a href="https://doi.org/10.1021/acs.jpcc.1c03947">10.1021/acs.jpcc.1c03947</a>.'
  mla: Sahoo, Sudhir K., et al. “Photocatalytic Water Splitting Reaction Catalyzed
    by Ion-Exchanged Salts of Potassium Poly(Heptazine Imide) 2D Materials.” <i>The
    Journal of Physical Chemistry C</i>, vol. 125, no. 25, American Chemical Society
    (ACS), 2021, pp. 13749–58, doi:<a href="https://doi.org/10.1021/acs.jpcc.1c03947">10.1021/acs.jpcc.1c03947</a>.
  short: S.K. Sahoo, I.F. Teixeira, A. Naik, J.J. Heske, D. Cruz, M. Antonietti, A.
    Savateev, T. Kühne, The Journal of Physical Chemistry C 125 (2021) 13749–13758.
date_created: 2022-10-10T08:17:26Z
date_updated: 2022-10-10T08:18:22Z
department:
- _id: '613'
doi: 10.1021/acs.jpcc.1c03947
intvolume: '       125'
issue: '25'
keyword:
- Surfaces
- Coatings and Films
- Physical and Theoretical Chemistry
- General Energy
- Electronic
- Optical and Magnetic Materials
language:
- iso: eng
page: 13749-13758
publication: The Journal of Physical Chemistry C
publication_identifier:
  issn:
  - 1932-7447
  - 1932-7455
publication_status: published
publisher: American Chemical Society (ACS)
status: public
title: Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of
  Potassium Poly(heptazine imide) 2D Materials
type: journal_article
user_id: '71051'
volume: 125
year: '2021'
...
---
_id: '19680'
abstract:
- lang: eng
  text: This is the second part of a project on the foundations of first-principle
    calculations of the electron transport in crystals at finite temperatures, aiming
    at a predictive first-principles platform that combines ab-initio molecular dynamics
    (AIMD) and a finite-temperature Kubo-formula with dissipation for thermally disordered
    crystalline phases. The latter are encoded in an ergodic dynamical system (Ω,G,dP),
    where Ω is the configuration space of the atomic degrees of freedom, G is the
    space group acting on Ω and dP is the ergodic Gibbs measure relative to the G-action.
    We first demonstrate how to pass from the continuum Kohn–Sham theory to a discrete
    atomic-orbitals based formalism without breaking the covariance of the physical
    observables w.r.t. (Ω,G,dP). Then we show how to implement the Kubo-formula, investigate
    its self-averaging property and derive an optimal finite-volume approximation
    for it. We also describe a numerical innovation that made possible AIMD simulations
    with longer orbits and elaborate on the details of our simulations. Lastly, we
    present numerical results on the transport coefficients of crystal silicon at
    different temperatures.
author:
- first_name: Thomas
  full_name: Kühne, Thomas
  id: '49079'
  last_name: Kühne
- first_name: Julian Joachim
  full_name: Heske, Julian Joachim
  id: '53238'
  last_name: Heske
- first_name: Emil
  full_name: Prodan, Emil
  last_name: Prodan
citation:
  ama: 'Kühne T, Heske JJ, Prodan E. Disordered crystals from first principles II:
    Transport coefficients. <i>Annals of Physics</i>. 2020;421:168290. doi:<a href="https://doi.org/10.1016/j.aop.2020.168290">https://doi.org/10.1016/j.aop.2020.168290</a>'
  apa: 'Kühne, T., Heske, J. J., &#38; Prodan, E. (2020). Disordered crystals from
    first principles II: Transport coefficients. <i>Annals of Physics</i>, <i>421</i>,
    168290. <a href="https://doi.org/10.1016/j.aop.2020.168290">https://doi.org/10.1016/j.aop.2020.168290</a>'
  bibtex: '@article{Kühne_Heske_Prodan_2020, title={Disordered crystals from first
    principles II: Transport coefficients}, volume={421}, DOI={<a href="https://doi.org/10.1016/j.aop.2020.168290">https://doi.org/10.1016/j.aop.2020.168290</a>},
    journal={Annals of Physics}, author={Kühne, Thomas and Heske, Julian Joachim and
    Prodan, Emil}, year={2020}, pages={168290} }'
  chicago: 'Kühne, Thomas, Julian Joachim Heske, and Emil Prodan. “Disordered Crystals
    from First Principles II: Transport Coefficients.” <i>Annals of Physics</i> 421
    (2020): 168290. <a href="https://doi.org/10.1016/j.aop.2020.168290">https://doi.org/10.1016/j.aop.2020.168290</a>.'
  ieee: 'T. Kühne, J. J. Heske, and E. Prodan, “Disordered crystals from first principles
    II: Transport coefficients,” <i>Annals of Physics</i>, vol. 421, p. 168290, 2020.'
  mla: 'Kühne, Thomas, et al. “Disordered Crystals from First Principles II: Transport
    Coefficients.” <i>Annals of Physics</i>, vol. 421, 2020, p. 168290, doi:<a href="https://doi.org/10.1016/j.aop.2020.168290">https://doi.org/10.1016/j.aop.2020.168290</a>.'
  short: T. Kühne, J.J. Heske, E. Prodan, Annals of Physics 421 (2020) 168290.
date_created: 2020-09-25T08:38:00Z
date_updated: 2022-01-06T06:54:10Z
department:
- _id: '304'
doi: https://doi.org/10.1016/j.aop.2020.168290
intvolume: '       421'
language:
- iso: eng
page: '168290'
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Annals of Physics
publication_identifier:
  issn:
  - 0003-4916
status: public
title: 'Disordered crystals from first principles II: Transport coefficients'
type: journal_article
user_id: '71692'
volume: 421
year: '2020'
...
---
_id: '21239'
abstract:
- lang: eng
  text: The electrochemical nitrogen reduction reaction (NRR) to ammonia (NH3) is
    a promising alternative route for an NH3 synthesis at ambient conditions to the
    conventional high temperature and pressure Haber--Bosch process without the need
    for hydrogen gas. Single metal ions or atoms are attractive candidates for the
    catalytic activation of non-reactive nitrogen (N2), and for future targeted improvement
    of NRR catalysts, it is of utmost importance to get detailed insights into structure-performance
    relationships and mechanisms of N2 activation in such structures. Here, we report
    density functional theory studies on the NRR catalyzed by single Au and Fe atoms
    supported in graphitic C2N materials. Our results show that the metal atoms present
    in the structure of C2N are the reactive sites, which catalyze the aforesaid reaction
    by strong adsorption and activation of N2. We further demonstrate that a lower
    onset electrode potential is required for Fe--C2N than for Au--C2N. Thus, Fe--C2N
    is theoretically predicted to be a potentially better NRR catalyst at ambient
    conditions than Au--C2N owing to the larger adsorption energy of N2 molecules.
    Furthermore, we have experimentally shown that single sites of Au and Fe supported
    on nitrogen-doped porous carbon are indeed active NRR catalysts. However, in contrast
    to our theoretical results, the Au-based catalyst performed slightly better with
    a Faradaic efficiency (FE) of 10.1{\%} than the Fe-based catalyst with an FE of
    8.4{\%} at −0.2 V vs. RHE. The DFT calculations suggest that this difference is
    due to the competitive hydrogen evolution reaction and higher desorption energy
    of ammonia.
author:
- first_name: Sudhir K.
  full_name: Sahoo, Sudhir K.
  last_name: Sahoo
- first_name: Julian Joachim
  full_name: Heske, Julian Joachim
  id: '53238'
  last_name: Heske
- first_name: Markus
  full_name: Antonietti, Markus
  last_name: Antonietti
- first_name: Qing
  full_name: Qin, Qing
  last_name: Qin
- first_name: Martin
  full_name: Oschatz, Martin
  last_name: Oschatz
- first_name: Thomas
  full_name: Kühne, Thomas
  id: '49079'
  last_name: Kühne
citation:
  ama: Sahoo SK, Heske JJ, Antonietti M, Qin Q, Oschatz M, Kühne T. Electrochemical
    N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous
    Carbon. <i>ACS Applied Energy Materials</i>. 2020;3(10):10061-10069. doi:<a href="https://doi.org/10.1021/acsaem.0c01740">10.1021/acsaem.0c01740</a>
  apa: Sahoo, S. K., Heske, J. J., Antonietti, M., Qin, Q., Oschatz, M., &#38; Kühne,
    T. (2020). Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported
    on Nitrogen-Doped Porous Carbon. <i>ACS Applied Energy Materials</i>, <i>3</i>(10),
    10061–10069. <a href="https://doi.org/10.1021/acsaem.0c01740">https://doi.org/10.1021/acsaem.0c01740</a>
  bibtex: '@article{Sahoo_Heske_Antonietti_Qin_Oschatz_Kühne_2020, title={Electrochemical
    N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous
    Carbon}, volume={3}, DOI={<a href="https://doi.org/10.1021/acsaem.0c01740">10.1021/acsaem.0c01740</a>},
    number={10}, journal={ACS Applied Energy Materials}, publisher={American Chemical
    Society}, author={Sahoo, Sudhir K. and Heske, Julian Joachim and Antonietti, Markus
    and Qin, Qing and Oschatz, Martin and Kühne, Thomas}, year={2020}, pages={10061–10069}
    }'
  chicago: 'Sahoo, Sudhir K., Julian Joachim Heske, Markus Antonietti, Qing Qin, Martin
    Oschatz, and Thomas Kühne. “Electrochemical N2 Reduction to Ammonia Using Single
    Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon.” <i>ACS Applied Energy
    Materials</i> 3, no. 10 (2020): 10061–69. <a href="https://doi.org/10.1021/acsaem.0c01740">https://doi.org/10.1021/acsaem.0c01740</a>.'
  ieee: S. K. Sahoo, J. J. Heske, M. Antonietti, Q. Qin, M. Oschatz, and T. Kühne,
    “Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on
    Nitrogen-Doped Porous Carbon,” <i>ACS Applied Energy Materials</i>, vol. 3, no.
    10, pp. 10061–10069, 2020.
  mla: Sahoo, Sudhir K., et al. “Electrochemical N2 Reduction to Ammonia Using Single
    Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon.” <i>ACS Applied Energy
    Materials</i>, vol. 3, no. 10, American Chemical Society, 2020, pp. 10061–69,
    doi:<a href="https://doi.org/10.1021/acsaem.0c01740">10.1021/acsaem.0c01740</a>.
  short: S.K. Sahoo, J.J. Heske, M. Antonietti, Q. Qin, M. Oschatz, T. Kühne, ACS
    Applied Energy Materials 3 (2020) 10061–10069.
date_created: 2021-02-16T10:49:02Z
date_updated: 2022-01-06T06:54:50Z
department:
- _id: '304'
doi: 10.1021/acsaem.0c01740
intvolume: '         3'
issue: '10'
language:
- iso: eng
page: 10061-10069
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: ACS Applied Energy Materials
publisher: American Chemical Society
status: public
title: Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported
  on Nitrogen-Doped Porous Carbon
type: journal_article
user_id: '71692'
volume: 3
year: '2020'
...
---
_id: '17379'
author:
- first_name: 'Sudhir '
  full_name: 'Kumar Sahoo, Sudhir '
  last_name: Kumar Sahoo
- first_name: Julian Joachim
  full_name: Heske, Julian Joachim
  id: '53238'
  last_name: Heske
- first_name: Sam
  full_name: Azadi, Sam
  last_name: Azadi
- first_name: 'Zhenzhe '
  full_name: 'Zhang, Zhenzhe '
  last_name: Zhang
- first_name: ' Nadezda '
  full_name: 'V  Tarakina,  Nadezda '
  last_name: V  Tarakina
- first_name: 'Martin '
  full_name: 'Oschatz, Martin '
  last_name: Oschatz
- first_name: 'Rustam '
  full_name: 'Z. Khaliullin, Rustam '
  last_name: Z. Khaliullin
- first_name: ' Markus '
  full_name: 'Antonietti,  Markus '
  last_name: Antonietti
- first_name: Thomas
  full_name: Kühne, Thomas
  id: '49079'
  last_name: Kühne
citation:
  ama: Kumar Sahoo S, Heske JJ, Azadi S, et al. On the Possibility of Helium Adsorption
    in Nitrogen Doped Graphitic Materials. <i>Scientific Reports</i>. 2020;10(1).
    doi:<a href="https://doi.org/10.1038/s41598-020-62638-z">10.1038/s41598-020-62638-z</a>
  apa: Kumar Sahoo, S., Heske, J. J., Azadi, S., Zhang, Z., V  Tarakina,  Nadezda
    , Oschatz, M., … Kühne, T. (2020). On the Possibility of Helium Adsorption in
    Nitrogen Doped Graphitic Materials. <i>Scientific Reports</i>, <i>10</i>(1). <a
    href="https://doi.org/10.1038/s41598-020-62638-z">https://doi.org/10.1038/s41598-020-62638-z</a>
  bibtex: '@article{Kumar Sahoo_Heske_Azadi_Zhang_V  Tarakina_Oschatz_Z. Khaliullin_Antonietti_Kühne_2020,
    title={On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials},
    volume={10}, DOI={<a href="https://doi.org/10.1038/s41598-020-62638-z">10.1038/s41598-020-62638-z</a>},
    number={1}, journal={Scientific Reports}, author={Kumar Sahoo, Sudhir  and Heske,
    Julian Joachim and Azadi, Sam and Zhang, Zhenzhe  and V  Tarakina,  Nadezda  and
    Oschatz, Martin  and Z. Khaliullin, Rustam  and Antonietti,  Markus  and Kühne,
    Thomas}, year={2020} }'
  chicago: Kumar Sahoo, Sudhir , Julian Joachim Heske, Sam Azadi, Zhenzhe  Zhang,  Nadezda  V 
    Tarakina, Martin  Oschatz, Rustam  Z. Khaliullin,  Markus  Antonietti, and Thomas
    Kühne. “On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials.”
    <i>Scientific Reports</i> 10, no. 1 (2020). <a href="https://doi.org/10.1038/s41598-020-62638-z">https://doi.org/10.1038/s41598-020-62638-z</a>.
  ieee: S. Kumar Sahoo <i>et al.</i>, “On the Possibility of Helium Adsorption in
    Nitrogen Doped Graphitic Materials,” <i>Scientific Reports</i>, vol. 10, no. 1,
    2020.
  mla: Kumar Sahoo, Sudhir, et al. “On the Possibility of Helium Adsorption in Nitrogen
    Doped Graphitic Materials.” <i>Scientific Reports</i>, vol. 10, no. 1, 2020, doi:<a
    href="https://doi.org/10.1038/s41598-020-62638-z">10.1038/s41598-020-62638-z</a>.
  short: S. Kumar Sahoo, J.J. Heske, S. Azadi, Z. Zhang,  Nadezda  V  Tarakina, M.
    Oschatz, R. Z. Khaliullin,  Markus  Antonietti, T. Kühne, Scientific Reports 10
    (2020).
date_created: 2020-07-14T09:31:03Z
date_updated: 2022-01-06T06:53:10Z
department:
- _id: '304'
doi: 10.1038/s41598-020-62638-z
intvolume: '        10'
issue: '1'
language:
- iso: eng
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Scientific Reports
publication_status: published
status: public
title: On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials
type: journal_article
user_id: '71692'
volume: 10
year: '2020'
...
---
_id: '33647'
author:
- first_name: Janina
  full_name: Kossmann, Janina
  last_name: Kossmann
- first_name: Diana
  full_name: Piankova, Diana
  last_name: Piankova
- first_name: Nadezda V.
  full_name: Tarakina, Nadezda V.
  last_name: Tarakina
- first_name: Julian Joachim
  full_name: Heske, Julian Joachim
  id: '53238'
  last_name: Heske
- first_name: Thomas
  full_name: Kühne, Thomas
  id: '49079'
  last_name: Kühne
- first_name: Johannes
  full_name: Schmidt, Johannes
  last_name: Schmidt
- first_name: Markus
  full_name: Antonietti, Markus
  last_name: Antonietti
- first_name: Nieves
  full_name: López-Salas, Nieves
  last_name: López-Salas
citation:
  ama: Kossmann J, Piankova D, Tarakina NV, et al. Guanine condensates as covalent
    materials and the concept of cryptopores. <i>Carbon</i>. 2020;172:497-505. doi:<a
    href="https://doi.org/10.1016/j.carbon.2020.10.047">10.1016/j.carbon.2020.10.047</a>
  apa: Kossmann, J., Piankova, D., Tarakina, N. V., Heske, J. J., Kühne, T., Schmidt,
    J., Antonietti, M., &#38; López-Salas, N. (2020). Guanine condensates as covalent
    materials and the concept of cryptopores. <i>Carbon</i>, <i>172</i>, 497–505.
    <a href="https://doi.org/10.1016/j.carbon.2020.10.047">https://doi.org/10.1016/j.carbon.2020.10.047</a>
  bibtex: '@article{Kossmann_Piankova_Tarakina_Heske_Kühne_Schmidt_Antonietti_López-Salas_2020,
    title={Guanine condensates as covalent materials and the concept of cryptopores},
    volume={172}, DOI={<a href="https://doi.org/10.1016/j.carbon.2020.10.047">10.1016/j.carbon.2020.10.047</a>},
    journal={Carbon}, publisher={Elsevier BV}, author={Kossmann, Janina and Piankova,
    Diana and Tarakina, Nadezda V. and Heske, Julian Joachim and Kühne, Thomas and
    Schmidt, Johannes and Antonietti, Markus and López-Salas, Nieves}, year={2020},
    pages={497–505} }'
  chicago: 'Kossmann, Janina, Diana Piankova, Nadezda V. Tarakina, Julian Joachim
    Heske, Thomas Kühne, Johannes Schmidt, Markus Antonietti, and Nieves López-Salas.
    “Guanine Condensates as Covalent Materials and the Concept of Cryptopores.” <i>Carbon</i>
    172 (2020): 497–505. <a href="https://doi.org/10.1016/j.carbon.2020.10.047">https://doi.org/10.1016/j.carbon.2020.10.047</a>.'
  ieee: 'J. Kossmann <i>et al.</i>, “Guanine condensates as covalent materials and
    the concept of cryptopores,” <i>Carbon</i>, vol. 172, pp. 497–505, 2020, doi:
    <a href="https://doi.org/10.1016/j.carbon.2020.10.047">10.1016/j.carbon.2020.10.047</a>.'
  mla: Kossmann, Janina, et al. “Guanine Condensates as Covalent Materials and the
    Concept of Cryptopores.” <i>Carbon</i>, vol. 172, Elsevier BV, 2020, pp. 497–505,
    doi:<a href="https://doi.org/10.1016/j.carbon.2020.10.047">10.1016/j.carbon.2020.10.047</a>.
  short: J. Kossmann, D. Piankova, N.V. Tarakina, J.J. Heske, T. Kühne, J. Schmidt,
    M. Antonietti, N. López-Salas, Carbon 172 (2020) 497–505.
date_created: 2022-10-10T08:13:31Z
date_updated: 2022-10-10T08:13:47Z
department:
- _id: '613'
doi: 10.1016/j.carbon.2020.10.047
intvolume: '       172'
keyword:
- General Chemistry
- General Materials Science
language:
- iso: eng
page: 497-505
publication: Carbon
publication_identifier:
  issn:
  - 0008-6223
publication_status: published
publisher: Elsevier BV
status: public
title: Guanine condensates as covalent materials and the concept of cryptopores
type: journal_article
user_id: '71051'
volume: 172
year: '2020'
...
---
_id: '13225'
abstract:
- lang: eng
  text: Abstract The effect of extending the O−H bond length(s) in water on the hydrogen-bonding
    strength has been investigated using static ab initio molecular orbital calculations.
    The “polar flattening” effect that causes a slight σ-hole to form on hydrogen
    atoms is strengthened when the bond is stretched, so that the σ-hole becomes more
    positive and hydrogen bonding stronger. In opposition to this electronic effect,
    path-integral ab initio molecular-dynamics simulations show that the nuclear quantum
    effect weakens the hydrogen bond in the water dimer. Thus, static electronic effects
    strengthen the hydrogen bond in H2O relative to D2O, whereas nuclear quantum effects
    weaken it. These quantum fluctuations are stronger for the water dimer than in
    bulk water.
author:
- first_name: Timothy
  full_name: Clark, Timothy
  last_name: Clark
- first_name: Julian Joachim
  full_name: Heske, Julian Joachim
  id: '53238'
  last_name: Heske
- first_name: Thomas
  full_name: Kühne, Thomas
  id: '49079'
  last_name: Kühne
citation:
  ama: Clark T, Heske JJ, Kühne T. Opposing Electronic and Nuclear Quantum Effects
    on Hydrogen Bonds in H2O and D2O. <i>ChemPhysChem</i>. 2019;20(0):1-6. doi:<a
    href="https://doi.org/10.1002/cphc.201900839">10.1002/cphc.201900839</a>
  apa: Clark, T., Heske, J. J., &#38; Kühne, T. (2019). Opposing Electronic and Nuclear
    Quantum Effects on Hydrogen Bonds in H2O and D2O. <i>ChemPhysChem</i>, <i>20</i>(0),
    1–6. <a href="https://doi.org/10.1002/cphc.201900839">https://doi.org/10.1002/cphc.201900839</a>
  bibtex: '@article{Clark_Heske_Kühne_2019, title={Opposing Electronic and Nuclear
    Quantum Effects on Hydrogen Bonds in H2O and D2O}, volume={20}, DOI={<a href="https://doi.org/10.1002/cphc.201900839">10.1002/cphc.201900839</a>},
    number={0}, journal={ChemPhysChem}, author={Clark, Timothy and Heske, Julian Joachim
    and Kühne, Thomas}, year={2019}, pages={1–6} }'
  chicago: 'Clark, Timothy, Julian Joachim Heske, and Thomas Kühne. “Opposing Electronic
    and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O.” <i>ChemPhysChem</i>
    20, no. 0 (2019): 1–6. <a href="https://doi.org/10.1002/cphc.201900839">https://doi.org/10.1002/cphc.201900839</a>.'
  ieee: T. Clark, J. J. Heske, and T. Kühne, “Opposing Electronic and Nuclear Quantum
    Effects on Hydrogen Bonds in H2O and D2O,” <i>ChemPhysChem</i>, vol. 20, no. 0,
    pp. 1–6, 2019.
  mla: Clark, Timothy, et al. “Opposing Electronic and Nuclear Quantum Effects on
    Hydrogen Bonds in H2O and D2O.” <i>ChemPhysChem</i>, vol. 20, no. 0, 2019, pp.
    1–6, doi:<a href="https://doi.org/10.1002/cphc.201900839">10.1002/cphc.201900839</a>.
  short: T. Clark, J.J. Heske, T. Kühne, ChemPhysChem 20 (2019) 1–6.
date_created: 2019-09-13T13:41:57Z
date_updated: 2022-01-06T06:51:31Z
department:
- _id: '304'
doi: 10.1002/cphc.201900839
intvolume: '        20'
issue: '0'
keyword:
- ab initio calculations
- bond theory
- hydrogen bonds
- isotope effects
- solvent effects
language:
- iso: eng
page: 1-6
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: ChemPhysChem
publication_status: published
status: public
title: Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and
  D2O
type: journal_article
user_id: '71692'
volume: 20
year: '2019'
...
---
_id: '13236'
abstract:
- lang: eng
  text: Thermal treatment of hexaazatriphenylene-hexacarbonitrile (HAT-CN) in the
    temperature range from 500 °C to 700 °C leads to precise control over the degree
    of condensation{,} and thus atomic construction and porosity of the resulting
    C2N-type materials. Depending on the condensation temperature of HAT-CN{,} nitrogen
    contents of more than 30 at% can be reached. In general{,} these carbons show
    adsorption properties which are comparable to those known for zeolites but their
    pore size can be adjusted over a wider range. At condensation temperatures of
    525 °C and below{,} the uptake of nitrogen gas remains negligible due to size
    exclusion{,} but the internal pores are large and polarizing enough that CO2 can
    still adsorb on part of the internal surface. This leads to surprisingly high
    CO2 adsorption capacities and isosteric heat of adsorption of up to 52 kJ mol−1.
    Theoretical calculations show that this high binding enthalpy arises from collective
    stabilization effects from the nitrogen atoms in the C2N layers surrounding the
    carbon atom in the CO2 molecule and from the electron acceptor properties of the
    carbon atoms from C2N which are in close proximity to the oxygen atoms in CO2.
    A true CO2 molecular sieving effect is achieved for the first time in such a metal-free
    organic material with zeolite-like properties{,} showing an IAST CO2/N2 selectivity
    of up to 121 at 298 K and a N2/CO2 ratio of 90/10 without notable changes in the
    CO2 adsorption properities over 80 cycles.
author:
- first_name: Ralf
  full_name: Walczak, Ralf
  last_name: Walczak
- first_name: Aleksandr
  full_name: Savateev, Aleksandr
  last_name: Savateev
- first_name: Julian Joachim
  full_name: Heske, Julian Joachim
  id: '53238'
  last_name: Heske
- first_name: Nadezda V.
  full_name: Tarakina, Nadezda V.
  last_name: Tarakina
- first_name: Sudhir
  full_name: Sahoo, Sudhir
  last_name: Sahoo
- first_name: Jan D.
  full_name: Epping, Jan D.
  last_name: Epping
- first_name: Thomas
  full_name: Kühne, Thomas
  id: '49079'
  last_name: Kühne
- first_name: Bogdan
  full_name: Kurpil, Bogdan
  last_name: Kurpil
- first_name: Markus
  full_name: Antonietti, Markus
  last_name: Antonietti
- first_name: Martin
  full_name: Oschatz, Martin
  last_name: Oschatz
citation:
  ama: Walczak R, Savateev A, Heske JJ, et al. Controlling the strength of interaction
    between carbon dioxide and nitrogen-rich carbon materials by molecular design.
    <i>Sustainable Energy Fuels</i>. 2019. doi:<a href="https://doi.org/10.1039/C9SE00486F">10.1039/C9SE00486F</a>
  apa: Walczak, R., Savateev, A., Heske, J. J., Tarakina, N. V., Sahoo, S., Epping,
    J. D., … Oschatz, M. (2019). Controlling the strength of interaction between carbon
    dioxide and nitrogen-rich carbon materials by molecular design. <i>Sustainable
    Energy Fuels</i>. <a href="https://doi.org/10.1039/C9SE00486F">https://doi.org/10.1039/C9SE00486F</a>
  bibtex: '@article{Walczak_Savateev_Heske_Tarakina_Sahoo_Epping_Kühne_Kurpil_Antonietti_Oschatz_2019,
    title={Controlling the strength of interaction between carbon dioxide and nitrogen-rich
    carbon materials by molecular design}, DOI={<a href="https://doi.org/10.1039/C9SE00486F">10.1039/C9SE00486F</a>},
    journal={Sustainable Energy Fuels}, publisher={The Royal Society of Chemistry},
    author={Walczak, Ralf and Savateev, Aleksandr and Heske, Julian Joachim and Tarakina,
    Nadezda V. and Sahoo, Sudhir and Epping, Jan D. and Kühne, Thomas and Kurpil,
    Bogdan and Antonietti, Markus and Oschatz, Martin}, year={2019} }'
  chicago: Walczak, Ralf, Aleksandr Savateev, Julian Joachim Heske, Nadezda V. Tarakina,
    Sudhir Sahoo, Jan D. Epping, Thomas Kühne, Bogdan Kurpil, Markus Antonietti, and
    Martin Oschatz. “Controlling the Strength of Interaction between Carbon Dioxide
    and Nitrogen-Rich Carbon Materials by Molecular Design.” <i>Sustainable Energy
    Fuels</i>, 2019. <a href="https://doi.org/10.1039/C9SE00486F">https://doi.org/10.1039/C9SE00486F</a>.
  ieee: R. Walczak <i>et al.</i>, “Controlling the strength of interaction between
    carbon dioxide and nitrogen-rich carbon materials by molecular design,” <i>Sustainable
    Energy Fuels</i>, 2019.
  mla: Walczak, Ralf, et al. “Controlling the Strength of Interaction between Carbon
    Dioxide and Nitrogen-Rich Carbon Materials by Molecular Design.” <i>Sustainable
    Energy Fuels</i>, The Royal Society of Chemistry, 2019, doi:<a href="https://doi.org/10.1039/C9SE00486F">10.1039/C9SE00486F</a>.
  short: R. Walczak, A. Savateev, J.J. Heske, N.V. Tarakina, S. Sahoo, J.D. Epping,
    T. Kühne, B. Kurpil, M. Antonietti, M. Oschatz, Sustainable Energy Fuels (2019).
date_created: 2019-09-16T10:39:25Z
date_updated: 2022-01-06T06:51:31Z
department:
- _id: '304'
doi: 10.1039/C9SE00486F
language:
- iso: eng
page: '-'
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Sustainable Energy Fuels
publication_status: published
publisher: The Royal Society of Chemistry
status: public
title: Controlling the strength of interaction between carbon dioxide and nitrogen-rich
  carbon materials by molecular design
type: journal_article
user_id: '71692'
year: '2019'
...
