Quantifying hydrogen bonding using electrically tunable nanoconfined water

Ziwei Wang (), Anupam Bhattacharya, Mehmet Yagmurcukardes, Vasyl Kravets, Pablo Díaz-Núñez, Ciaran Mullan, Ivan Timokhin, Takashi Taniguchi, Kenji Watanabe, Alexander N. Grigorenko, Francois Peeters, Kostya S. Novoselov, Qian Yang () and Artem Mishchenko ()
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Ziwei Wang: University of Manchester
Anupam Bhattacharya: University of Manchester
Mehmet Yagmurcukardes: Izmir Institute of Technology
Vasyl Kravets: University of Manchester
Pablo Díaz-Núñez: University of Manchester
Ciaran Mullan: University of Manchester
Ivan Timokhin: University of Manchester
Takashi Taniguchi: National Institute for Materials Science
Kenji Watanabe: National Institute for Materials Science
Alexander N. Grigorenko: University of Manchester
Francois Peeters: University of Antwerp
Kostya S. Novoselov: University of Manchester
Qian Yang: University of Manchester
Artem Mishchenko: University of Manchester

Nature Communications, 2025, vol. 16, issue 1, 1-15

Abstract: Abstract Hydrogen bonding plays a crucial role in biology and technology, yet it remains poorly understood and quantified despite its fundamental importance. Traditional models, which describe hydrogen bonds as electrostatic interactions between electropositive hydrogen and electronegative acceptors, fail to quantitatively capture bond strength, directionality, or cooperativity, and cannot predict the properties of complex hydrogen-bonded materials. Here, we introduce a concept of hydrogen bonds as elastic dipoles in an electric field, which captures a wide range of hydrogen bonding phenomena in various water systems. Using gypsum, a hydrogen bond heterostructure with two-dimensional structural crystalline water, we calibrate the hydrogen bond strength through an externally applied electric field. We show that our approach quantifies the strength of hydrogen bonds directly from spectroscopic measurements and reproduces a wide range of key properties of confined water reported in the literature. Using only the stretching vibration frequency of confined water, we can predict hydrogen bond strength, local electric field, O-H bond length, and dipole moment. Our work also introduces hydrogen bond heterostructures – a class of electrically and chemically tunable materials that offer stronger, more directional bonding compared to van der Waals heterostructures, with potential applications in areas such as catalysis, separation, and energy storage.

Date: 2025
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DOI: 10.1038/s41467-025-58608-6

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