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


You might also be interested in

  • Fertilisation under the X-ray beam
    Science Highlight
    19.03.2024
    Fertilisation under the X-ray beam
    After the egg has been fertilized by a sperm, the surrounding egg coat tightens, mechanically preventing the entry of additional sperm and the ensuing death of the embryo. A team from the Karolinska Institutet has now gained this new insight through measurements at the X-ray light sources BESSY II, DLS and ESRF. 
  • Neutron experiment at BER II reveals new spin phase in quantum materials
    Science Highlight
    18.03.2024
    Neutron experiment at BER II reveals new spin phase in quantum materials
    New states of order can arise in quantum magnetic materials under magnetic fields. An international team has now gained new insights into these special states of matter through experiments at the Berlin neutron source BER II and its High-Field Magnet. BER II served science until the end of 2019 and has since been shut down. Results from data at BER II are still being published.

  • Where quantum computers can score
    Science Highlight
    15.03.2024
    Where quantum computers can score
    The travelling salesman problem is considered a prime example of a combinatorial optimisation problem. Now a Berlin team led by theoretical physicist Prof. Dr. Jens Eisert of Freie Universität Berlin and HZB has shown that a certain class of such problems can actually be solved better and much faster with quantum computers than with conventional methods.