BESSY II: Influence of protons on water molecules

The spectral fingerprints of water molecules could be studied at BESSY II. The result: the electronic structure of the three innermost water molecules in an H<sub>7</sub>O<sub>3</sub><sup>+</sup> complex is drastically changed by the proton. In addition, the first hydrate shell of five other water molecules around this inner complex also changes, which the proton perceives via its long-range electric field.

The spectral fingerprints of water molecules could be studied at BESSY II. The result: the electronic structure of the three innermost water molecules in an H7O3+ complex is drastically changed by the proton. In addition, the first hydrate shell of five other water molecules around this inner complex also changes, which the proton perceives via its long-range electric field. © MBI

How hydrogen ions or protons interact with their aqueous environment has great practical relevance, whether in fuel cell technology or in the life sciences. Now, a large international consortium at the X-ray source BESSY II has investigated this question experimentally in detail and discovered new phenomena. For example, the presence of a proton changes the electronic structure of the three innermost water molecules, but also has an effect via a long-range field on a hydrate shell of five other water molecules.

Excess protons in water are complex quantum objects with strong interactions with the dynamic hydrogen bond network of the liquid. These interactions are surprisingly difficult to study. Yet so-called proton hydration plays a central role in energy transport in hydrogen fuel cells and in signal transduction in transmembrane proteins. While the geometries and stoichiometries have been extensively studied both in experiments and in theory, the electronic structure of these specific hydrated proton complexes remains a mystery.

A large collaboration of groups from the Max Born Institute, the University of Hamburg, Stockholm University, Ben Gurion University and Uppsala University has now gained new insights into the electronic structure of hydrated proton complexes in solution.

Using the novel flatjet technology, they performed X-ray spectroscopic measurements at BESSY II and combined them with infrared spectral analysis and calculations. This allowed them to distinguish between two main effects: Local orbital interactions determine the covalent bond between the proton and neighbouring water molecules, while orbital energy shifts measure the strength of the proton's extended electric field.

The results suggest a general hierarchy for proton hydration: the proton interacts with three water molecules and forms an H7O3+ complex. The hydrate shell of this complex is influenced by the electric field of the positive charge of the proton.

The new research findings have direct implications for understanding proton hydration from protons in aqueous solution to proton complexes in fuel cells to water structure hydration pockets of proton channels in transmembrane proteins.

Full text of the MBI-Press release >

MBI/arö

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