article published yes Marvin Kloß author Michael Beerbaum author Dominik Baier author Christian Weinberger author 11848 Frederik Zysk author 14757 Hossam Elgabarty author 602500000-0002-4945-1481 Thomas D. Kühne author Michael Tiemann author 235470000-0003-1711-2722 35 department 2 department 307 department 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. Wiley2024 eng 2196-7350 2196-735010.1002/admi.202400476 11352400476 M. Kloß, M. Beerbaum, D. Baier, C. Weinberger, F. Zysk, H. Elgabarty, T.D. Kühne, M. Tiemann, Advanced Materials Interfaces 11 (2024) 2400476. 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>. 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> 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>. 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> @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} } 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>. 560802024-09-06T07:07:17Z2025-01-10T14:23:51Z