---
_id: '56080'
abstract:
- lang: eng
  text: CPO‐27 is a metal‐organic framework (MOF) with coordinatively unsaturated
    metal centers (open metal sites). It is therefore an ideal host material for small
    guest molecules, including water. This opens up numerous possible applications,
    such as proton conduction, humidity sensing, water harvesting, or adsorption‐driven
    heat pumps. For all of these applications, profound knowledge of the adsorption
    and desorption of water in the micropores is mandatory. The hydration and water
    structure in CPO‐27‐M (M = Zn or Cu) is investigated using water vapor sorption,
    Fourier transform infrared (FTIR) spectroscopy, density functional theory (DFT)
    calculations, and molecular dynamics simulation. In the pores of CPO‐27‐Zn, water
    binds as a ligand to the Zn center. Additional water molecules are stepwise incorporated
    at defined positions, forming a network of H‐bonds with the framework and with
    each other. In CPO‐27‐Cu, hydration proceeds by an entirely different mechanism.
    Here, water does not coordinate to the metal center, but only forms H‐bonds with
    the framework; pore filling occurs mostly in a single step, with the open metal
    site remaining unoccupied. Water in the pores forms clusters with extensive intra‐cluster
    H‐bonding.
author:
- first_name: Marvin
  full_name: Kloß, Marvin
  last_name: Kloß
- first_name: Michael
  full_name: Beerbaum, Michael
  last_name: Beerbaum
- first_name: Dominik
  full_name: Baier, Dominik
  last_name: Baier
- first_name: Christian
  full_name: Weinberger, Christian
  id: '11848'
  last_name: Weinberger
- first_name: Frederik
  full_name: Zysk, Frederik
  id: '14757'
  last_name: Zysk
- first_name: Hossam
  full_name: Elgabarty, Hossam
  id: '60250'
  last_name: Elgabarty
  orcid: 0000-0002-4945-1481
- first_name: Thomas D.
  full_name: Kühne, Thomas D.
  last_name: Kühne
- first_name: Michael
  full_name: Tiemann, Michael
  id: '23547'
  last_name: Tiemann
  orcid: 0000-0003-1711-2722
citation:
  ama: 'Kloß M, Beerbaum M, Baier D, et al. Understanding Hydration in CPO‐27 Metal‐Organic
    Frameworks: Strong Impact of the Chemical Nature of the Metal (Cu, Zn). <i>Advanced
    Materials Interfaces</i>. 2024;11(35):2400476. doi:<a href="https://doi.org/10.1002/admi.202400476">10.1002/admi.202400476</a>'
  apa: 'Kloß, M., Beerbaum, M., Baier, D., Weinberger, C., Zysk, F., Elgabarty, H.,
    Kühne, T. D., &#38; Tiemann, M. (2024). Understanding Hydration in CPO‐27 Metal‐Organic
    Frameworks: Strong Impact of the Chemical Nature of the Metal (Cu, Zn). <i>Advanced
    Materials Interfaces</i>, <i>11</i>(35), 2400476. <a href="https://doi.org/10.1002/admi.202400476">https://doi.org/10.1002/admi.202400476</a>'
  bibtex: '@article{Kloß_Beerbaum_Baier_Weinberger_Zysk_Elgabarty_Kühne_Tiemann_2024,
    title={Understanding Hydration in CPO‐27 Metal‐Organic Frameworks: Strong Impact
    of the Chemical Nature of the Metal (Cu, Zn)}, volume={11}, DOI={<a href="https://doi.org/10.1002/admi.202400476">10.1002/admi.202400476</a>},
    number={35}, journal={Advanced Materials Interfaces}, publisher={Wiley}, author={Kloß,
    Marvin and Beerbaum, Michael and Baier, Dominik and Weinberger, Christian and
    Zysk, Frederik and Elgabarty, Hossam and Kühne, Thomas D. and Tiemann, Michael},
    year={2024}, pages={2400476} }'
  chicago: 'Kloß, Marvin, Michael Beerbaum, Dominik Baier, Christian Weinberger, Frederik
    Zysk, Hossam Elgabarty, Thomas D. Kühne, and Michael Tiemann. “Understanding Hydration
    in CPO‐27 Metal‐Organic Frameworks: Strong Impact of the Chemical Nature of the
    Metal (Cu, Zn).” <i>Advanced Materials Interfaces</i> 11, no. 35 (2024): 2400476.
    <a href="https://doi.org/10.1002/admi.202400476">https://doi.org/10.1002/admi.202400476</a>.'
  ieee: 'M. Kloß <i>et al.</i>, “Understanding Hydration in CPO‐27 Metal‐Organic Frameworks:
    Strong Impact of the Chemical Nature of the Metal (Cu, Zn),” <i>Advanced Materials
    Interfaces</i>, vol. 11, no. 35, p. 2400476, 2024, doi: <a href="https://doi.org/10.1002/admi.202400476">10.1002/admi.202400476</a>.'
  mla: 'Kloß, Marvin, et al. “Understanding Hydration in CPO‐27 Metal‐Organic Frameworks:
    Strong Impact of the Chemical Nature of the Metal (Cu, Zn).” <i>Advanced Materials
    Interfaces</i>, vol. 11, no. 35, Wiley, 2024, p. 2400476, doi:<a href="https://doi.org/10.1002/admi.202400476">10.1002/admi.202400476</a>.'
  short: M. Kloß, M. Beerbaum, D. Baier, C. Weinberger, F. Zysk, H. Elgabarty, T.D.
    Kühne, M. Tiemann, Advanced Materials Interfaces 11 (2024) 2400476.
date_created: 2024-09-06T07:07:17Z
date_updated: 2025-01-10T14:23:51Z
department:
- _id: '35'
- _id: '2'
- _id: '307'
doi: 10.1002/admi.202400476
intvolume: '        11'
issue: '35'
language:
- iso: eng
main_file_link:
- open_access: '1'
oa: '1'
page: '2400476'
publication: Advanced Materials Interfaces
publication_identifier:
  issn:
  - 2196-7350
  - 2196-7350
publication_status: published
publisher: Wiley
quality_controlled: '1'
status: public
title: 'Understanding Hydration in CPO‐27 Metal‐Organic Frameworks: Strong Impact
  of the Chemical Nature of the Metal (Cu, Zn)'
type: journal_article
user_id: '23547'
volume: 11
year: '2024'
...